dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate

C32H50O6 — CID 162924634

IUPACdimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate
SMILESCOC(=O)C(C)=CCCC(C(=O)OC)C1CC(O)C2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3
InChIInChI=1S/C32H50O6/c1-19(27(35)37-7)10-9-11-20(28(36)38-8)23-18-26(34)32(6)22-12-13-24-29(2,3)25(33)15-16-30(24,4)21(22)14-17-31(23,32)5/h10,20,23-26,33-34H,9,11-18H2,1-8H3
InChIKeyMLRHXKRKASWYSR-UHFFFAOYSA-N
MW530.75 g/mol
LogP5.76
Rot. Bonds6

About dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate

dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate (PubChem CID 162924634) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate.

Molecular Properties

Compound Namedimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate
PubChem CID162924634
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Namedimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate
SMILESCOC(=O)C(C)=CCCC(C(=O)OC)C1CC(O)C2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3
InChIInChI=1S/C32H50O6/c1-19(27(35)37-7)10-9-11-20(28(36)38-8)23-18-26(34)32(6)22-12-13-24-29(2,3)25(33)15-16-30(24,4)21(22)14-17-31(23,32)5/h10,20,23-26,33-34H,9,11-18H2,1-8H3
InChIKeyMLRHXKRKASWYSR-UHFFFAOYSA-N
XLogP5.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate with MolForge

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Related Compounds

(E,6R)-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5317502
(Z)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 131752823
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3S,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
CID 139587830
1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
CID 163123296
(E,2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-oxohept-5-enoic acid
CID 11503747
2-[3-acetyloxy-4,4,10,13,14-pentamethyl-15-(2-oxopropyl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 163064834
2-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
CID 75218663
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124903226
(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66605770
(14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71196171
(1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol
CID 54543339
(1R,3aR,9aS,11aR)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,5,5a,7,8,9,10,11-decahydronaphtho[1,2-g][1]benzofuran-7-ol
CID 67827150

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate?
The IUPAC name of dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate (CID 162924634) is dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate.
What is the SMILES notation for dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate?
The canonical SMILES for dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate is COC(=O)C(C)=CCCC(C(=O)OC)C1CC(O)C2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3.
What is the InChIKey of dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate?
The InChIKey is MLRHXKRKASWYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O6/c1-19(27(35)37-7)10-9-11-20(28(36)38-8)23-18-26(34)32(6)22-12-13-24-29(2,3)25(33)15-16-30(24,4)21(22)14-17-31(23,32)5/h10,20,23-26,33-34H,9,11-18H2,1-8H3.
What are the key properties of dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate?
dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate has a molecular weight of 530.75 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate is sourced from PubChem (CID 162924634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).