(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid

C31H46O5 — CID 40815171

About (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid

(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid (PubChem CID 40815171) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid
• PubChem CID: 40815171
• Molecular Formula: C31H46O5
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.33
• IUPAC Name: (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid
• SMILES: CC1(C)[C@@H](OCO)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2C3=C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C
• InChI: InChI=1S/C31H46O5/c1-26(2)22-8-11-31(7)24(29(22,5)10-9-23(26)36-18-32)21(33)16-19-20-17-28(4,25(34)35)13-12-27(20,3)14-15-30(19,31)6/h16-17,22-24,32H,8-15,18H2,1-7H3,(H,34,35)/t22-,23-,24-,27+,28-,29-,30+,31+/m0/s1
• InChIKey: YUPJVLIAKAOESJ-PKZFYQATSA-N
• XLogP: 6.31
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid?

The IUPAC name of (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid (CID 40815171) is (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid.

What is the SMILES notation for (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid?

The canonical SMILES for (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid is CC1(C)[C@@H](OCO)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2C3=C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C.

What is the InChIKey of (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid?

The InChIKey is YUPJVLIAKAOESJ-PKZFYQATSA-N. The full InChI is InChI=1S/C31H46O5/c1-26(2)22-8-11-31(7)24(29(22,5)10-9-23(26)36-18-32)21(33)16-19-20-17-28(4,25(34)35)13-12-27(20,3)14-15-30(19,31)6/h16-17,22-24,32H,8-15,18H2,1-7H3,(H,34,35)/t22-,23-,24-,27+,28-,29-,30+,31+/m0/s1.

What are the key properties of (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid?

(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid has a molecular weight of 498.70 g/mol, XLogP of 6.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid is sourced from PubChem (CID 40815171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).