[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate

C32H48O4 — CID 58206611

IUPAC[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C(=O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H48O4/c1-18(2)24-25-20-10-11-22-29(6)14-13-23(36-19(3)33)28(4,5)21(29)12-15-32(22,9)31(20,8)17-16-30(25,7)27(35)26(24)34/h18,20-23H,10-17H2,1-9H3/t20-,21+,22-,23+,29+,30-,31-,32-/m1/s1
InChIKeyKBYNILDKAGOKKW-LQKCRRKUSA-N
MW496.73 g/mol
LogP7.10
Rot. Bonds2

About [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate (PubChem CID 58206611) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

Compound Name[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
PubChem CID58206611
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C(=O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H48O4/c1-18(2)24-25-20-10-11-22-29(6)14-13-23(36-19(3)33)28(4,5)21(29)12-15-32(22,9)31(20,8)17-16-30(25,7)27(35)26(24)34/h18,20-23H,10-17H2,1-9H3/t20-,21+,22-,23+,29+,30-,31-,32-/m1/s1
InChIKeyKBYNILDKAGOKKW-LQKCRRKUSA-N
XLogP7.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate with MolForge

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Related Compounds

[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 143827064
[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 142285470
[3a-(1-acetyloxy-2-chloro-2-oxoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 123272725
2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
CID 91276936
methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate
CID 102105275
[(3aR,5aR,5bR,9S,11aR)-3a-(cyclopropylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 58206390
[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(4-chlorophenyl)methylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 70995193
methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate
CID 15946958
[(3aR,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 70994239
[(5aR)-3a-[(3-ethanimidoyloxy-3-iminoprop-1-en-2-yl)amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 143827327
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[3-(4-methoxyphenyl)propanoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 58206802
[(3aS,5aR,7aR,9S,11aR,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 163472258

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The IUPAC name of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate (CID 58206611) is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate.
What is the SMILES notation for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The canonical SMILES for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C(=O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The InChIKey is KBYNILDKAGOKKW-LQKCRRKUSA-N. The full InChI is InChI=1S/C32H48O4/c1-18(2)24-25-20-10-11-22-29(6)14-13-23(36-19(3)33)28(4,5)21(29)12-15-32(22,9)31(20,8)17-16-30(25,7)27(35)26(24)34/h18,20-23H,10-17H2,1-9H3/t20-,21+,22-,23+,29+,30-,31-,32-/m1/s1.
What are the key properties of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 496.73 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 58206611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).