(2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

C30H50O3 — CID 162870958

About (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

(2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one (PubChem CID 162870958) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
• PubChem CID: 162870958
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
• SMILES: C[C@H]1C(=O)[C@H](O)CC2[C@]3(C)CC[C@@]4(C)C5C[C@](C)(CO)CC[C@]5(C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C30H50O3/c1-19-24(33)20(32)16-22-27(19,4)9-8-21-28(22,5)13-15-30(7)23-17-25(2,18-31)10-11-26(23,3)12-14-29(21,30)6/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21?,22?,23?,25+,26+,27+,28+,29+,30-/m0/s1
• InChIKey: QCAOWSAHFSQECU-UDTZSPFHSA-N
• XLogP: 6.40
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?

The IUPAC name of (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one (CID 162870958) is (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one.

What is the SMILES notation for (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?

The canonical SMILES for (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one is C[C@H]1C(=O)[C@H](O)CC2[C@]3(C)CC[C@@]4(C)C5C[C@](C)(CO)CC[C@]5(C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?

The InChIKey is QCAOWSAHFSQECU-UDTZSPFHSA-N. The full InChI is InChI=1S/C30H50O3/c1-19-24(33)20(32)16-22-27(19,4)9-8-21-28(22,5)13-15-30(7)23-17-25(2,18-31)10-11-26(23,3)12-14-29(21,30)6/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21?,22?,23?,25+,26+,27+,28+,29+,30-/m0/s1.

What are the key properties of (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?

(2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one has a molecular weight of 458.73 g/mol, XLogP of 6.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one is sourced from PubChem (CID 162870958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).