(2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione

C28H42O5 — CID 12043523

IUPAC(2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
SMILESCC1=C2[C@@H](C[C@H](O)C1=O)[C@]1(C)CC[C@@]3(C)[C@H]4C[C@@H](C)C(=O)[C@@H](O)[C@]4(C)CC[C@]3(C)[C@H]1C[C@@H]2O
InChIInChI=1S/C28H42O5/c1-14-11-19-26(4,24(33)22(14)31)8-10-28(6)20-13-17(29)21-15(2)23(32)18(30)12-16(21)25(20,3)7-9-27(19,28)5/h14,16-20,24,29-30,33H,7-13H2,1-6H3/t14-,16-,17+,18+,19+,20+,24-,25+,26-,27+,28-/m1/s1
InChIKeyOULQBFCIZRSZEA-PJHNONFPSA-N
MW458.64 g/mol
LogP3.83
Rot. Bonds

About (2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione

(2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione (PubChem CID 12043523) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is (2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione.

Molecular Properties

Compound Name(2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
PubChem CID12043523
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name(2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
SMILESCC1=C2[C@@H](C[C@H](O)C1=O)[C@]1(C)CC[C@@]3(C)[C@H]4C[C@@H](C)C(=O)[C@@H](O)[C@]4(C)CC[C@]3(C)[C@H]1C[C@@H]2O
InChIInChI=1S/C28H42O5/c1-14-11-19-26(4,24(33)22(14)31)8-10-28(6)20-13-17(29)21-15(2)23(32)18(30)12-16(21)25(20,3)7-9-27(19,28)5/h14,16-20,24,29-30,33H,7-13H2,1-6H3/t14-,16-,17+,18+,19+,20+,24-,25+,26-,27+,28-/m1/s1
InChIKeyOULQBFCIZRSZEA-PJHNONFPSA-N
XLogP3.83
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione?
The IUPAC name of (2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione (CID 12043523) is (2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione.
What is the SMILES notation for (2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione?
The canonical SMILES for (2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione is CC1=C2[C@@H](C[C@H](O)C1=O)[C@]1(C)CC[C@@]3(C)[C@H]4C[C@@H](C)C(=O)[C@@H](O)[C@]4(C)CC[C@]3(C)[C@H]1C[C@@H]2O.
What is the InChIKey of (2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione?
The InChIKey is OULQBFCIZRSZEA-PJHNONFPSA-N. The full InChI is InChI=1S/C28H42O5/c1-14-11-19-26(4,24(33)22(14)31)8-10-28(6)20-13-17(29)21-15(2)23(32)18(30)12-16(21)25(20,3)7-9-27(19,28)5/h14,16-20,24,29-30,33H,7-13H2,1-6H3/t14-,16-,17+,18+,19+,20+,24-,25+,26-,27+,28-/m1/s1.
What are the key properties of (2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione?
(2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione has a molecular weight of 458.64 g/mol, XLogP of 3.83, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aR,6aR,6aR,6bS,8S,11S,12aS,14aS,14bR)-4,8,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione is sourced from PubChem (CID 12043523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).