(4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione

C28H40O5 — CID 155459863

IUPAC(4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
SMILESC[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)[C@H]4CC=C5C(=CC(=O)C(O)(O)[C@@]5(C)O)[C@]4(C)CC[C@@]23C)CC1=O
InChIInChI=1S/C28H40O5/c1-16-13-21-23(2,15-19(16)29)9-11-25(4)20-8-7-17-18(24(20,3)10-12-26(21,25)5)14-22(30)28(32,33)27(17,6)31/h7,14,16,20-21,31-33H,8-13,15H2,1-6H3/t16-,20+,21-,23+,24+,25-,26+,27+/m1/s1
InChIKeyZYOPCCGTHXHVLK-HQQXQERDSA-N
MW456.62 g/mol
LogP4.10
Rot. Bonds

About (4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione

(4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione (PubChem CID 155459863) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione.

Molecular Properties

Compound Name(4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
PubChem CID155459863
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
SMILESC[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)[C@H]4CC=C5C(=CC(=O)C(O)(O)[C@@]5(C)O)[C@]4(C)CC[C@@]23C)CC1=O
InChIInChI=1S/C28H40O5/c1-16-13-21-23(2,15-19(16)29)9-11-25(4)20-8-7-17-18(24(20,3)10-12-26(21,25)5)14-22(30)28(32,33)27(17,6)31/h7,14,16,20-21,31-33H,8-13,15H2,1-6H3/t16-,20+,21-,23+,24+,25-,26+,27+/m1/s1
InChIKeyZYOPCCGTHXHVLK-HQQXQERDSA-N
XLogP4.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
The IUPAC name of (4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione (CID 155459863) is (4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione.
What is the SMILES notation for (4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
The canonical SMILES for (4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione is C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)[C@H]4CC=C5C(=CC(=O)C(O)(O)[C@@]5(C)O)[C@]4(C)CC[C@@]23C)CC1=O.
What is the InChIKey of (4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
The InChIKey is ZYOPCCGTHXHVLK-HQQXQERDSA-N. The full InChI is InChI=1S/C28H40O5/c1-16-13-21-23(2,15-19(16)29)9-11-25(4)20-8-7-17-18(24(20,3)10-12-26(21,25)5)14-22(30)28(32,33)27(17,6)31/h7,14,16,20-21,31-33H,8-13,15H2,1-6H3/t16-,20+,21-,23+,24+,25-,26+,27+/m1/s1.
What are the key properties of (4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
(4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione has a molecular weight of 456.62 g/mol, XLogP of 4.10, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,3,4-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione is sourced from PubChem (CID 155459863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).