(2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one

C42H68O3 — CID 159673476

About (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one

(2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one (PubChem CID 159673476) has the molecular formula C42H68O3 and a molecular weight of 621.00 g/mol. Its IUPAC name is (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one.

Molecular Properties

• Compound Name: (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
• PubChem CID: 159673476
• Molecular Formula: C42H68O3
• Molecular Weight: 621.00 g/mol
• Exact Mass: 620.52
• IUPAC Name: (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
• SMILES: CC=C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]32)C1
• InChI: InChI=1S/C22H36O.C20H32O2/c1-4-16-6-5-7-20-19-9-8-15-14-21(2,23)12-10-17(15)18(19)11-13-22(16,20)3;1-19(22)10-8-14-13(12-19)6-7-16-15(14)9-11-20(2)17(16)4-3-5-18(20)21/h4,15,17-20,23H,5-14H2,1-3H3;13-17,22H,3-12H2,1-2H3/t15-,17+,18-,19-,20+,21-,22-;13-,14+,15-,16-,17+,19-,20+/m11/s1
• InChIKey: MUHILLVODPZPDZ-ZKNCWXDZSA-N
• XLogP: 10.08
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.00
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one?

The IUPAC name of (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one (CID 159673476) is (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one.

What is the SMILES notation for (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one?

The canonical SMILES for (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one is CC=C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]32)C1.

What is the InChIKey of (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one?

The InChIKey is MUHILLVODPZPDZ-ZKNCWXDZSA-N. The full InChI is InChI=1S/C22H36O.C20H32O2/c1-4-16-6-5-7-20-19-9-8-15-14-21(2,23)12-10-17(15)18(19)11-13-22(16,20)3;1-19(22)10-8-14-13(12-19)6-7-16-15(14)9-11-20(2)17(16)4-3-5-18(20)21/h4,15,17-20,23H,5-14H2,1-3H3;13-17,22H,3-12H2,1-2H3/t15-,17+,18-,19-,20+,21-,22-;13-,14+,15-,16-,17+,19-,20+/m11/s1.

What are the key properties of (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one?

(2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one has a molecular weight of 621.00 g/mol, XLogP of 10.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one is sourced from PubChem (CID 159673476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).