(1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

C98H162O5 — CID 157421148

About (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

(1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 157421148) has the molecular formula C98H162O5 and a molecular weight of 1420.37 g/mol. Its IUPAC name is (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 157421148
• Molecular Formula: C98H162O5
• Molecular Weight: 1420.37 g/mol
• Exact Mass: 1419.24
• IUPAC Name: (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES: C=C(C)C1CC[C@]2(C(=C)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](C)[C@@](C)(CC)[C@@H]5CC[C@]43C)C12.C=C(C)C1CC[C@]2(C(=C)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CC)[C@@H]5CC[C@]43C)C12.C=C(C)C1CC[C@]2(CC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C34H56O.C33H54O2.C31H52O2/c1-11-30(6)23(4)14-17-31(7)27(30)16-18-33(9)28(31)13-12-26-29-25(22(2)3)15-19-34(29,24(5)35-10)21-20-32(26,33)8;1-10-29(5)25-14-17-32(8)26(30(25,6)16-15-27(29)34)12-11-24-28-23(21(2)3)13-18-33(28,22(4)35-9)20-19-31(24,32)7;1-8-31-16-11-21(20(2)3)26(31)22-9-10-24-27(4)14-13-25(33)28(5,19-32)23(27)12-15-30(24,7)29(22,6)17-18-31/h23,25-29H,2,5,11-21H2,1,3-4,6-10H3;23-28,34H,2,4,10-20H2,1,3,5-9H3;21-26,32-33H,2,8-19H2,1,3-7H3/t23-,25?,26?,27-,28?,29?,30+,31-,32+,33+,34+;23?,24?,25-,26?,27-,28?,29-,30-,31+,32+,33+;21?,22?,23-,24?,25+,26?,27+,28+,29-,30-,31-/m001/s1
• InChIKey: BPKNRLKSAIRQTA-OAHHEDTNSA-N
• XLogP: 25.77
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1420.37
LogP ≤ 5	25.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The IUPAC name of (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (CID 157421148) is (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

What is the SMILES notation for (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The canonical SMILES for (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is C=C(C)C1CC[C@]2(C(=C)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](C)[C@@](C)(CC)[C@@H]5CC[C@]43C)C12.C=C(C)C1CC[C@]2(C(=C)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CC)[C@@H]5CC[C@]43C)C12.C=C(C)C1CC[C@]2(CC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The InChIKey is BPKNRLKSAIRQTA-OAHHEDTNSA-N. The full InChI is InChI=1S/C34H56O.C33H54O2.C31H52O2/c1-11-30(6)23(4)14-17-31(7)27(30)16-18-33(9)28(31)13-12-26-29-25(22(2)3)15-19-34(29,24(5)35-10)21-20-32(26,33)8;1-10-29(5)25-14-17-32(8)26(30(25,6)16-15-27(29)34)12-11-24-28-23(21(2)3)13-18-33(28,22(4)35-9)20-19-31(24,32)7;1-8-31-16-11-21(20(2)3)26(31)22-9-10-24-27(4)14-13-25(33)28(5,19-32)23(27)12-15-30(24,7)29(22,6)17-18-31/h23,25-29H,2,5,11-21H2,1,3-4,6-10H3;23-28,34H,2,4,10-20H2,1,3,5-9H3;21-26,32-33H,2,8-19H2,1,3-7H3/t23-,25?,26?,27-,28?,29?,30+,31-,32+,33+,34+;23?,24?,25-,26?,27-,28?,29-,30-,31+,32+,33+;21?,22?,23-,24?,25+,26?,27+,28+,29-,30-,31-/m001/s1.

What are the key properties of (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

(1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol has a molecular weight of 1420.37 g/mol, XLogP of 25.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aR,5bR,7aR,8R,9S,11aR)-3a-ethyl-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aS,5aR,5bR,7aS,8R,9S,11aS)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,3aS,5aR,5bR,7aR,8S,9S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 157421148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).