(5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one

C34H54O3 — CID 46885639

IUPAC(5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one
SMILESC=C(C)[C@@H]1CC[C@]2([C@H]3CCC(=O)O3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C34H54O3/c1-21(2)22-13-18-34(27-11-12-28(35)37-27)20-19-32(6)23(29(22)34)9-10-25-31(5)16-15-26(36-8)30(3,4)24(31)14-17-33(25,32)7/h22-27,29H,1,9-20H2,2-8H3/t22-,23+,24-,25+,26-,27+,29+,31-,32+,33+,34+/m0/s1
InChIKeyDWPDZDUFLJXJMP-QNAGEJGSSA-N
MW510.80 g/mol
LogP8.36
Rot. Bonds3

About (5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one

(5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one (PubChem CID 46885639) has the molecular formula C34H54O3 and a molecular weight of 510.80 g/mol. Its IUPAC name is (5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one
PubChem CID46885639
Molecular FormulaC34H54O3
Molecular Weight510.80 g/mol
Exact Mass510.41
IUPAC Name(5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one
SMILESC=C(C)[C@@H]1CC[C@]2([C@H]3CCC(=O)O3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C34H54O3/c1-21(2)22-13-18-34(27-11-12-28(35)37-27)20-19-32(6)23(29(22)34)9-10-25-31(5)16-15-26(36-8)30(3,4)24(31)14-17-33(25,32)7/h22-27,29H,1,9-20H2,2-8H3/t22-,23+,24-,25+,26-,27+,29+,31-,32+,33+,34+/m0/s1
InChIKeyDWPDZDUFLJXJMP-QNAGEJGSSA-N
XLogP8.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one?
The IUPAC name of (5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one (CID 46885639) is (5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one is C=C(C)[C@@H]1CC[C@]2([C@H]3CCC(=O)O3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one?
The InChIKey is DWPDZDUFLJXJMP-QNAGEJGSSA-N. The full InChI is InChI=1S/C34H54O3/c1-21(2)22-13-18-34(27-11-12-28(35)37-27)20-19-32(6)23(29(22)34)9-10-25-31(5)16-15-26(36-8)30(3,4)24(31)14-17-33(25,32)7/h22-27,29H,1,9-20H2,2-8H3/t22-,23+,24-,25+,26-,27+,29+,31-,32+,33+,34+/m0/s1.
What are the key properties of (5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one?
(5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one has a molecular weight of 510.80 g/mol, XLogP of 8.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-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]chrysen-3a-yl]oxolan-2-one is sourced from PubChem (CID 46885639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).