(3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol

C30H50O3 — CID 163081063

About (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol

(3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol (PubChem CID 163081063) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol.

Molecular Properties

• Compound Name: (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol
• PubChem CID: 163081063
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol
• SMILES: C[C@H]1[C@H](C)CC[C@@]2(C)[C@@H]1C1=C[C@H](O)[C@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]1(C)C[C@@H]2O
• InChI: InChI=1S/C30H50O3/c1-17-9-12-28(6)23(33)16-30(8)19(24(28)18(17)2)15-20(31)25-27(5)13-11-22(32)26(3,4)21(27)10-14-29(25,30)7/h15,17-18,20-25,31-33H,9-14,16H2,1-8H3/t17-,18+,20+,21-,22+,23+,24+,25+,27-,28-,29+,30+/m1/s1
• InChIKey: MKQJTUYVYJWNKT-BCZHVKKCSA-N
• XLogP: 5.97
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
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 (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol?

The IUPAC name of (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol (CID 163081063) is (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol.

What is the SMILES notation for (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol?

The canonical SMILES for (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol is C[C@H]1[C@H](C)CC[C@@]2(C)[C@@H]1C1=C[C@H](O)[C@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]1(C)C[C@@H]2O.

What is the InChIKey of (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol?

The InChIKey is MKQJTUYVYJWNKT-BCZHVKKCSA-N. The full InChI is InChI=1S/C30H50O3/c1-17-9-12-28(6)23(33)16-30(8)19(24(28)18(17)2)15-20(31)25-27(5)13-11-22(32)26(3,4)21(27)10-14-29(25,30)7/h15,17-18,20-25,31-33H,9-14,16H2,1-8H3/t17-,18+,20+,21-,22+,23+,24+,25+,27-,28-,29+,30+/m1/s1.

What are the key properties of (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol?

(3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol has a molecular weight of 458.73 g/mol, XLogP of 5.97, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol is sourced from PubChem (CID 163081063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).