bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane

C77H112O5 — CID 160879423

About bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane

bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane (PubChem CID 160879423) has the molecular formula C77H112O5 and a molecular weight of 1117.74 g/mol. Its IUPAC name is bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane.

Molecular Properties

• Compound Name: bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane
• PubChem CID: 160879423
• Molecular Formula: C77H112O5
• Molecular Weight: 1117.74 g/mol
• Exact Mass: 1116.85
• IUPAC Name: bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane
• SMILES: C.C.C=C[C@H]1CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C.C=C[C@H]1CCC2C3CCC4=C[C@@H](O)C=C[C@]4(C)C3CC[C@@]21C.C[C@]12C=CC(=O)C=C1CCCC2.C[C@]12C=C[C@H](O)C=C1CCCC2.C[C@]12C=C[C@H](O)C=C1CCCC2
• InChI: InChI=1S/C21H30O.C21H28O.2C11H16O.C11H14O.2CH4/c2*1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2;3*1-11-6-3-2-4-9(11)8-10(12)5-7-11;;/h4,9,11,13-14,16-19,22H,1,5-8,10,12H2,2-3H3;4,9,11,13-14,17-19H,1,5-8,10,12H2,2-3H3;2*5,7-8,10,12H,2-4,6H2,1H3;5,7-8H,2-4,6H2,1H3;2*1H4/t14-,16-,17?,18?,19?,20+,21-;14-,17?,18?,19?,20+,21-;2*10-,11-;11-;;/m00000../s1
• InChIKey: SMVKVKDOFZSJIH-CEOZBNJZSA-N
• XLogP: 18.74
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.74
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane?

The IUPAC name of bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane (CID 160879423) is bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane.

What is the SMILES notation for bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane?

The canonical SMILES for bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane is C.C.C=C[C@H]1CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C.C=C[C@H]1CCC2C3CCC4=C[C@@H](O)C=C[C@]4(C)C3CC[C@@]21C.C[C@]12C=CC(=O)C=C1CCCC2.C[C@]12C=C[C@H](O)C=C1CCCC2.C[C@]12C=C[C@H](O)C=C1CCCC2.

What is the InChIKey of bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane?

The InChIKey is SMVKVKDOFZSJIH-CEOZBNJZSA-N. The full InChI is InChI=1S/C21H30O.C21H28O.2C11H16O.C11H14O.2CH4/c2*1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2;3*1-11-6-3-2-4-9(11)8-10(12)5-7-11;;/h4,9,11,13-14,16-19,22H,1,5-8,10,12H2,2-3H3;4,9,11,13-14,17-19H,1,5-8,10,12H2,2-3H3;2*5,7-8,10,12H,2-4,6H2,1H3;5,7-8H,2-4,6H2,1H3;2*1H4/t14-,16-,17?,18?,19?,20+,21-;14-,17?,18?,19?,20+,21-;2*10-,11-;11-;;/m00000../s1.

What are the key properties of bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane?

bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane has a molecular weight of 1117.74 g/mol, XLogP of 18.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane is sourced from PubChem (CID 160879423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).