[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate

C160H238O16 — CID 159013542

About [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate

[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate (PubChem CID 159013542) has the molecular formula C160H238O16 and a molecular weight of 2417.65 g/mol. Its IUPAC name is [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate
• PubChem CID: 159013542
• Molecular Formula: C160H238O16
• Molecular Weight: 2417.65 g/mol
• Exact Mass: 2415.78
• IUPAC Name: [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate
• SMILES: CCC(/C=C/C(C)C1CCC2C3CC=C4CC(OC(=O)/C=C/c5ccc(OC)c(CO)c5)CCC4(C)C3CCC12C)C(C)C.CCC(CCC(C)C1CCC2C3CC=C4CC(OC(=O)/C=C/c5ccc(OC)c(CO)c5)CCC4(C)C3CCC12C)C(C)C.COc1ccc(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43)C2)cc1CO.COc1ccc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCCC(C)C)CCC3(C)C5CCC4C2(C)C)cc1CO
• InChI: InChI=1S/C41H62O4.C40H60O4.C40H58O4.C39H58O4/c1-27(2)10-9-11-28(3)31-18-20-39(7)34-16-15-33-37(4,5)35(19-21-40(33)26-41(34,40)23-22-38(31,39)6)45-36(43)17-13-29-12-14-32(44-8)30(24-29)25-42;2*1-8-29(26(2)3)12-9-27(4)34-15-16-35-33-14-13-31-24-32(19-21-39(31,5)36(33)20-22-40(34,35)6)44-38(42)18-11-28-10-17-37(43-7)30(23-28)25-41;1-25(2)26(3)8-9-27(4)33-14-15-34-32-13-12-30-23-31(18-20-38(30,5)35(32)19-21-39(33,34)6)43-37(41)17-11-28-10-16-36(42-7)29(22-28)24-40/h12-14,17,24,27-28,31,33-35,42H,9-11,15-16,18-23,25-26H2,1-8H3;10-11,13,17-18,23,26-27,29,32-36,41H,8-9,12,14-16,19-22,24-25H2,1-7H3;9-13,17-18,23,26-27,29,32-36,41H,8,14-16,19-22,24-25H2,1-7H3;10-12,16-17,22,25-27,31-35,40H,8-9,13-15,18-21,23-24H2,1-7H3/b17-13+;18-11+;12-9+,18-11+;17-11+
• InChIKey: JSUJSTOMDXBEFG-AKIMHRJOSA-N
• XLogP: 38.77
• TPSA: 223.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2417.65
LogP ≤ 5	38.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate?

The IUPAC name of [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate (CID 159013542) is [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate?

The canonical SMILES for [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate is CCC(/C=C/C(C)C1CCC2C3CC=C4CC(OC(=O)/C=C/c5ccc(OC)c(CO)c5)CCC4(C)C3CCC12C)C(C)C.CCC(CCC(C)C1CCC2C3CC=C4CC(OC(=O)/C=C/c5ccc(OC)c(CO)c5)CCC4(C)C3CCC12C)C(C)C.COc1ccc(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43)C2)cc1CO.COc1ccc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCCC(C)C)CCC3(C)C5CCC4C2(C)C)cc1CO.

What is the InChIKey of [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate?

The InChIKey is JSUJSTOMDXBEFG-AKIMHRJOSA-N. The full InChI is InChI=1S/C41H62O4.C40H60O4.C40H58O4.C39H58O4/c1-27(2)10-9-11-28(3)31-18-20-39(7)34-16-15-33-37(4,5)35(19-21-40(33)26-41(34,40)23-22-38(31,39)6)45-36(43)17-13-29-12-14-32(44-8)30(24-29)25-42;2*1-8-29(26(2)3)12-9-27(4)34-15-16-35-33-14-13-31-24-32(19-21-39(31,5)36(33)20-22-40(34,35)6)44-38(42)18-11-28-10-17-37(43-7)30(23-28)25-41;1-25(2)26(3)8-9-27(4)33-14-15-34-32-13-12-30-23-31(18-20-38(30,5)35(32)19-21-39(33,34)6)43-37(41)17-11-28-10-16-36(42-7)29(22-28)24-40/h12-14,17,24,27-28,31,33-35,42H,9-11,15-16,18-23,25-26H2,1-8H3;10-11,13,17-18,23,26-27,29,32-36,41H,8-9,12,14-16,19-22,24-25H2,1-7H3;9-13,17-18,23,26-27,29,32-36,41H,8,14-16,19-22,24-25H2,1-7H3;10-12,16-17,22,25-27,31-35,40H,8-9,13-15,18-21,23-24H2,1-7H3/b17-13+;18-11+;12-9+,18-11+;17-11+.

What are the key properties of [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate?

[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate has a molecular weight of 2417.65 g/mol, XLogP of 38.77, 41 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-(hydroxymethyl)-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 159013542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).