[(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane

C64H112N2O3 — CID 172950980

About [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane

[(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane (PubChem CID 172950980) has the molecular formula C64H112N2O3 and a molecular weight of 957.61 g/mol. Its IUPAC name is [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane.

Molecular Properties

• Compound Name: [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane
• PubChem CID: 172950980
• Molecular Formula: C64H112N2O3
• Molecular Weight: 957.61 g/mol
• Exact Mass: 956.87
• IUPAC Name: [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane
• SMILES: C.C.C=C(C)[C@@H]1CC[C@]2(CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N/O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(N)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C31H51NO2.C31H53NO.2CH4/c1-8-31-16-11-21(20(2)3)26(31)22-9-10-24-27(4)14-13-25(32-34)28(5,19-33)23(27)12-15-30(24,7)29(22,6)17-18-31;1-8-31-16-11-21(20(2)3)26(31)22-9-10-24-27(4)14-13-25(32)28(5,19-33)23(27)12-15-30(24,7)29(22,6)17-18-31;;/h21-24,26,33-34H,2,8-19H2,1,3-7H3;21-26,33H,2,8-19,32H2,1,3-7H3;2*1H4/b32-25-;;;/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31+;21-,22+,23+,24+,25?,26+,27-,28+,29+,30+,31+;;/m00../s1
• InChIKey: HEEWZVAXUPZYLR-BUZKFDNLSA-N
• XLogP: 16.48
• TPSA: 99.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.61
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane?

The IUPAC name of [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane (CID 172950980) is [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane.

What is the SMILES notation for [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane?

The canonical SMILES for [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane is C.C.C=C(C)[C@@H]1CC[C@]2(CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N/O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(N)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane?

The InChIKey is HEEWZVAXUPZYLR-BUZKFDNLSA-N. The full InChI is InChI=1S/C31H51NO2.C31H53NO.2CH4/c1-8-31-16-11-21(20(2)3)26(31)22-9-10-24-27(4)14-13-25(32-34)28(5,19-33)23(27)12-15-30(24,7)29(22,6)17-18-31;1-8-31-16-11-21(20(2)3)26(31)22-9-10-24-27(4)14-13-25(32)28(5,19-33)23(27)12-15-30(24,7)29(22,6)17-18-31;;/h21-24,26,33-34H,2,8-19H2,1,3-7H3;21-26,33H,2,8-19,32H2,1,3-7H3;2*1H4/b32-25-;;;/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31+;21-,22+,23+,24+,25?,26+,27-,28+,29+,30+,31+;;/m00../s1.

What are the key properties of [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane?

[(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane has a molecular weight of 957.61 g/mol, XLogP of 16.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-3a-ethyl-9-hydroxyimino-5a,5b,8,11a-tetramethyl-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-8-yl]methanol;[(1R,3aR,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-amino-3a-ethyl-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-8-yl]methanol;methane is sourced from PubChem (CID 172950980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).