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

C30H48O5 — CID 163339338

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

(4R,6aR,6bR,8aS,14bR)-6,7,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one (PubChem CID 163339338) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (4R,6aR,6bR,8aS,14bR)-6,7,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: (4R,6aR,6bR,8aS,14bR)-6,7,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
• PubChem CID: 163339338
• Molecular Formula: C30H48O5
• Molecular Weight: 488.71 g/mol
• Exact Mass: 488.35
• IUPAC Name: (4R,6aR,6bR,8aS,14bR)-6,7,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
• SMILES: CC1(C)CC[C@@]2(C)C(C1)C1=CCC3[C@@]4(C)CCC(=O)[C@@](C)(CO)C4CC(O)[C@@]3(C)[C@]1(C)C(O)C2O
• InChI: InChI=1S/C30H48O5/c1-25(2)12-13-26(3)18(15-25)17-8-9-19-27(4)11-10-21(32)28(5,16-31)20(27)14-22(33)30(19,7)29(17,6)24(35)23(26)34/h8,18-20,22-24,31,33-35H,9-16H2,1-7H3/t18?,19?,20?,22?,23?,24?,26-,27+,28-,29-,30-/m0/s1
• InChIKey: TXSXOLAATHXNTB-YAZFPIPSSA-N
• XLogP: 4.26
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
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 (4R,6aR,6bR,8aS,14bR)-6,7,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?

The IUPAC name of (4R,6aR,6bR,8aS,14bR)-6,7,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one (CID 163339338) is (4R,6aR,6bR,8aS,14bR)-6,7,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one.

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

The canonical SMILES for (4R,6aR,6bR,8aS,14bR)-6,7,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one is CC1(C)CC[C@@]2(C)C(C1)C1=CCC3[C@@]4(C)CCC(=O)[C@@](C)(CO)C4CC(O)[C@@]3(C)[C@]1(C)C(O)C2O.

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

The InChIKey is TXSXOLAATHXNTB-YAZFPIPSSA-N. The full InChI is InChI=1S/C30H48O5/c1-25(2)12-13-26(3)18(15-25)17-8-9-19-27(4)11-10-21(32)28(5,16-31)20(27)14-22(33)30(19,7)29(17,6)24(35)23(26)34/h8,18-20,22-24,31,33-35H,9-16H2,1-7H3/t18?,19?,20?,22?,23?,24?,26-,27+,28-,29-,30-/m0/s1.

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

(4R,6aR,6bR,8aS,14bR)-6,7,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one has a molecular weight of 488.71 g/mol, XLogP of 4.26, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,6bR,8aS,14bR)-6,7,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 163339338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).