benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene

C38H60O3 — CID 144681840

IUPACbenzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene
SMILESC=CC.CC.CC1(C)C(O)CCC2(C)[C@H]1CCC1(C)C3CCC4(C(=O)OCc5ccccc5)CCC[C@@H]4C3CC[C@@H]12
InChIInChI=1S/C33H48O3.C3H6.C2H6/c1-30(2)26-15-18-31(3)24-14-20-33(29(35)36-21-22-9-6-5-7-10-22)17-8-11-25(33)23(24)12-13-27(31)32(26,4)19-16-28(30)34;1-3-2;1-2/h5-7,9-10,23-28,34H,8,11-21H2,1-4H3;3H,1H2,2H3;1-2H3/t23?,24?,25-,26+,27+,28?,31?,32?,33?;;/m1../s1
InChIKeyCDQGKAMNIMUNLU-OGSHHGQHSA-N
MW564.90 g/mol
LogP9.77
Rot. Bonds3

About benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene

benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene (PubChem CID 144681840) has the molecular formula C38H60O3 and a molecular weight of 564.90 g/mol. Its IUPAC name is benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene.

Molecular Properties

Compound Namebenzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene
PubChem CID144681840
Molecular FormulaC38H60O3
Molecular Weight564.90 g/mol
Exact Mass564.45
IUPAC Namebenzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene
SMILESC=CC.CC.CC1(C)C(O)CCC2(C)[C@H]1CCC1(C)C3CCC4(C(=O)OCc5ccccc5)CCC[C@@H]4C3CC[C@@H]12
InChIInChI=1S/C33H48O3.C3H6.C2H6/c1-30(2)26-15-18-31(3)24-14-20-33(29(35)36-21-22-9-6-5-7-10-22)17-8-11-25(33)23(24)12-13-27(31)32(26,4)19-16-28(30)34;1-3-2;1-2/h5-7,9-10,23-28,34H,8,11-21H2,1-4H3;3H,1H2,2H3;1-2H3/t23?,24?,25-,26+,27+,28?,31?,32?,33?;;/m1../s1
InChIKeyCDQGKAMNIMUNLU-OGSHHGQHSA-N
XLogP9.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene with MolForge

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Related Compounds

benzyl 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 126587635
benzyl 5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 131968026
ethane;formamide;9-hydroxy-5b,8,8,11a-tetramethyl-N-[[3-[(2-methylphenyl)methyl]phenyl]methyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;methane;prop-1-ene
CID 145495255
benzoic acid;N-[[3-(2,2-dimethylpropyl)phenyl]methyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;formamide;prop-1-ene
CID 145494941
azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane
CID 144681885
benzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 90338165
benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 144681853
ethane;9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid;prop-1-ene
CID 142271880
benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 144917958
benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 144917844
methane;methyl (5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate;prop-1-ene
CID 142337157
ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene
CID 145495238

Frequently Asked Questions

What is the IUPAC name of benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene?
The IUPAC name of benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene (CID 144681840) is benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene.
What is the SMILES notation for benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene?
The canonical SMILES for benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene is C=CC.CC.CC1(C)C(O)CCC2(C)[C@H]1CCC1(C)C3CCC4(C(=O)OCc5ccccc5)CCC[C@@H]4C3CC[C@@H]12.
What is the InChIKey of benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene?
The InChIKey is CDQGKAMNIMUNLU-OGSHHGQHSA-N. The full InChI is InChI=1S/C33H48O3.C3H6.C2H6/c1-30(2)26-15-18-31(3)24-14-20-33(29(35)36-21-22-9-6-5-7-10-22)17-8-11-25(33)23(24)12-13-27(31)32(26,4)19-16-28(30)34;1-3-2;1-2/h5-7,9-10,23-28,34H,8,11-21H2,1-4H3;3H,1H2,2H3;1-2H3/t23?,24?,25-,26+,27+,28?,31?,32?,33?;;/m1../s1.
What are the key properties of benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene?
benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene has a molecular weight of 564.90 g/mol, XLogP of 9.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene is sourced from PubChem (CID 144681840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).