methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate

C32H45NO3 — CID 87527450

IUPACmethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H45NO3/c1-19(2)20-12-15-32(27(35)36-9)17-16-30(6)21(25(20)32)10-11-24-29(5)18-22(33-8)26(34)28(3,4)23(29)13-14-31(24,30)7/h18,20-21,23-25H,1,10-17H2,2-7,9H3/t20-,21+,23-,24+,25+,29-,30+,31+,32-/m0/s1
InChIKeyMJXPFRQOVRVERC-JOQCCHAVSA-N
MW491.72 g/mol
LogP7.41
Rot. Bonds2

About methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate

methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate (PubChem CID 87527450) has the molecular formula C32H45NO3 and a molecular weight of 491.72 g/mol. Its IUPAC name is methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate
PubChem CID87527450
Molecular FormulaC32H45NO3
Molecular Weight491.72 g/mol
Exact Mass491.34
IUPAC Namemethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H45NO3/c1-19(2)20-12-15-32(27(35)36-9)17-16-30(6)21(25(20)32)10-11-24-29(5)18-22(33-8)26(34)28(3,4)23(29)13-14-31(24,30)7/h18,20-21,23-25H,1,10-17H2,2-7,9H3/t20-,21+,23-,24+,25+,29-,30+,31+,32-/m0/s1
InChIKeyMJXPFRQOVRVERC-JOQCCHAVSA-N
XLogP7.41
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate with MolForge

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Related Compounds

(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
methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-10-morpholin-4-yl-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-3a-carboxylate
CID 90670129
methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 99570821
methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 124904292
methyl (5aR,5bR,10E,11aR)-10-[(carbamoylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 46397509
methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(4-chlorophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 18397789
methyl 10-[(4-chlorophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 3129313
methyl (1S,3aS,5aS,5bR,7aS,11aR,11bS,13aR,13bS)-10-[(3-iodophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 163070750
methyl (1S,3aS,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(3-iodophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 124900219
methyl (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(3-iodophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 124900221
methyl (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3-iodophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 124507125
methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[(3-iodophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 18397787

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate?
The IUPAC name of methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate (CID 87527450) is methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate.
What is the SMILES notation for methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate?
The canonical SMILES for methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate is [C-]#[N+]C1=C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate?
The InChIKey is MJXPFRQOVRVERC-JOQCCHAVSA-N. The full InChI is InChI=1S/C32H45NO3/c1-19(2)20-12-15-32(27(35)36-9)17-16-30(6)21(25(20)32)10-11-24-29(5)18-22(33-8)26(34)28(3,4)23(29)13-14-31(24,30)7/h18,20-21,23-25H,1,10-17H2,2-7,9H3/t20-,21+,23-,24+,25+,29-,30+,31+,32-/m0/s1.
What are the key properties of methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate?
methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate has a molecular weight of 491.72 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate is sourced from PubChem (CID 87527450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).