(1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C34H55NO4 — CID 155014771

IUPAC(1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C[C@@]1(C)C2CC[C@]3(C)C(CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(=O)NCC
InChIInChI=1S/C34H55NO4/c1-9-30(5)24-14-17-33(8)25(31(24,6)16-15-26(30)39-29(38)35-10-2)12-11-23-27-22(21(3)4)13-18-34(27,28(36)37)20-19-32(23,33)7/h9,21-27H,1,10-20H2,2-8H3,(H,35,38)(H,36,37)/t22-,23?,24?,25?,26+,27-,30-,31-,32+,33+,34-/m0/s1
InChIKeyBKTZPTAQQGCUPP-JMODWLRLSA-N
MW541.82 g/mol
LogP8.09
Rot. Bonds5

About (1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 155014771) has the molecular formula C34H55NO4 and a molecular weight of 541.82 g/mol. Its IUPAC name is (1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID155014771
Molecular FormulaC34H55NO4
Molecular Weight541.82 g/mol
Exact Mass541.41
IUPAC Name(1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C[C@@]1(C)C2CC[C@]3(C)C(CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(=O)NCC
InChIInChI=1S/C34H55NO4/c1-9-30(5)24-14-17-33(8)25(31(24,6)16-15-26(30)39-29(38)35-10-2)12-11-23-27-22(21(3)4)13-18-34(27,28(36)37)20-19-32(23,33)7/h9,21-27H,1,10-20H2,2-8H3,(H,35,38)(H,36,37)/t22-,23?,24?,25?,26+,27-,30-,31-,32+,33+,34-/m0/s1
InChIKeyBKTZPTAQQGCUPP-JMODWLRLSA-N
XLogP8.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Related Compounds

(1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 163838163
(1S,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-9-methylidene-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 143591282
2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
CID 142543424
2-[(5aR,7aR,9S,11aR,11bR,13aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-oxoacetic acid
CID 163733284
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175
(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 138596638
methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 123242882
(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 121370048
acetyloxymethyl (1S,3aS,5aR,5bR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 89199935
(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 164628005
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-pent-4-enoyloxy-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-3a-carboxylic acid
CID 44626488
(1R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bR)-9-acetyloxy-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]chrysene-3a-carboxylic acid
CID 162961906

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 155014771) is (1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C[C@@]1(C)C2CC[C@]3(C)C(CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(=O)NCC.
What is the InChIKey of (1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is BKTZPTAQQGCUPP-JMODWLRLSA-N. The full InChI is InChI=1S/C34H55NO4/c1-9-30(5)24-14-17-33(8)25(31(24,6)16-15-26(30)39-29(38)35-10-2)12-11-23-27-22(21(3)4)13-18-34(27,28(36)37)20-19-32(23,33)7/h9,21-27H,1,10-20H2,2-8H3,(H,35,38)(H,36,37)/t22-,23?,24?,25?,26+,27-,30-,31-,32+,33+,34-/m0/s1.
What are the key properties of (1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
(1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 541.82 g/mol, XLogP of 8.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 155014771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).