(4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one

C30H46O4 — CID 127029459

About (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one

(4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one (PubChem CID 127029459) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one
• PubChem CID: 127029459
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one
• SMILES: CC1(C)CC[C@@]2(CO)C(=C3C=C[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1
• InChI: InChI=1S/C30H46O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-22,24,31-32,34H,9-18H2,1-6H3/t21-,22-,24-,26+,27+,28-,29-,30-/m1/s1
• InChIKey: CFBUOQORLNTDIP-NKBLFQKYSA-N
• XLogP: 5.21
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one?

The IUPAC name of (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one (CID 127029459) is (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one.

What is the SMILES notation for (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one?

The canonical SMILES for (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one is CC1(C)CC[C@@]2(CO)C(=C3C=C[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1.

What is the InChIKey of (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one?

The InChIKey is CFBUOQORLNTDIP-NKBLFQKYSA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-22,24,31-32,34H,9-18H2,1-6H3/t21-,22-,24-,26+,27+,28-,29-,30-/m1/s1.

What are the key properties of (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one?

(4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one has a molecular weight of 470.69 g/mol, XLogP of 5.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one is sourced from PubChem (CID 127029459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).