[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate

C34H51NO4 — CID 134134804

IUPAC[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
SMILESC=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(NC(C)=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C34H51NO4/c1-20(2)23-12-15-34(19-39-22(4)37)17-16-32(8)24(28(23)34)10-11-27-31(7)18-25(35-21(3)36)29(38)30(5,6)26(31)13-14-33(27,32)9/h18,23-24,26-28H,1,10-17,19H2,2-9H3,(H,35,36)/t23-,24+,26-,27+,28+,31-,32+,33+,34+/m0/s1
InChIKeyUTYXFVKBQJVIOE-RQJNZXTMSA-N
MW537.79 g/mol
LogP7.02
Rot. Bonds4

About [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate

[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate (PubChem CID 134134804) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
PubChem CID134134804
Molecular FormulaC34H51NO4
Molecular Weight537.79 g/mol
Exact Mass537.38
IUPAC Name[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
SMILESC=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(NC(C)=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C34H51NO4/c1-20(2)23-12-15-34(19-39-22(4)37)17-16-32(8)24(28(23)34)10-11-27-31(7)18-25(35-21(3)36)29(38)30(5,6)26(31)13-14-33(27,32)9/h18,23-24,26-28H,1,10-17,19H2,2-9H3,(H,35,36)/t23-,24+,26-,27+,28+,31-,32+,33+,34+/m0/s1
InChIKeyUTYXFVKBQJVIOE-RQJNZXTMSA-N
XLogP7.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate with MolForge

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Related Compounds

[(1S,3aS,5aR,5bS,7aR,11aS,11bR,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 11908322
(1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbaldehyde
CID 89326194
10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 69448479
[3a-(acetyloxymethyl)-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]chrysen-8-yl]methyl acetate
CID 91176498
[9-hydroxy-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-3a-yl]methyl acetate
CID 90728245
[(5aR,5bR,11aR)-9-hydroxy-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]methyl acetate
CID 46397465
[(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 89312725
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-10-isocyano-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 58984475
[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-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]chrysen-3a-yl]methyl acetate
CID 124512251
[(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 89312955
[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-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]chrysen-3a-yl]methyl acetate
CID 137325773
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-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]chrysen-3a-yl]methyl acetate
CID 163012330

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
The IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate (CID 134134804) is [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate.
What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate is C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(NC(C)=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
The InChIKey is UTYXFVKBQJVIOE-RQJNZXTMSA-N. The full InChI is InChI=1S/C34H51NO4/c1-20(2)23-12-15-34(19-39-22(4)37)17-16-32(8)24(28(23)34)10-11-27-31(7)18-25(35-21(3)36)29(38)30(5,6)26(31)13-14-33(27,32)9/h18,23-24,26-28H,1,10-17,19H2,2-9H3,(H,35,36)/t23-,24+,26-,27+,28+,31-,32+,33+,34+/m0/s1.
What are the key properties of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate has a molecular weight of 537.79 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-acetamido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate is sourced from PubChem (CID 134134804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).