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

C28H38O5 — CID 10411663

IUPAC(6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
SMILESCC1=C(O)C(=O)C=C2C1=C[C@@H](O)[C@H]1[C@@]2(C)CC[C@@]2(C)C3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C
InChIInChI=1S/C28H38O5/c1-14-11-20-26(4,24(33)21(14)31)8-10-28(6)23-19(30)12-16-15(2)22(32)18(29)13-17(16)25(23,3)7-9-27(20,28)5/h12-14,19-20,23-24,30,32-33H,7-11H2,1-6H3/t14-,19-,20?,23+,24-,25+,26-,27+,28-/m1/s1
InChIKeyXQNCHKOLFLXEDX-NDUAOJNKSA-N
MW454.61 g/mol
LogP4.44
Rot. Bonds

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

(6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione (PubChem CID 10411663) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-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(6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
PubChem CID10411663
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
SMILESCC1=C(O)C(=O)C=C2C1=C[C@@H](O)[C@H]1[C@@]2(C)CC[C@@]2(C)C3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C
InChIInChI=1S/C28H38O5/c1-14-11-20-26(4,24(33)21(14)31)8-10-28(6)23-19(30)12-16-15(2)22(32)18(29)13-17(16)25(23,3)7-9-27(20,28)5/h12-14,19-20,23-24,30,32-33H,7-11H2,1-6H3/t14-,19-,20?,23+,24-,25+,26-,27+,28-/m1/s1
InChIKeyXQNCHKOLFLXEDX-NDUAOJNKSA-N
XLogP4.44
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-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 (6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-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 (6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione (CID 10411663) is (6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-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 (6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-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 (6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione is CC1=C(O)C(=O)C=C2C1=C[C@@H](O)[C@H]1[C@@]2(C)CC[C@@]2(C)C3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C.
What is the InChIKey of (6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-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 XQNCHKOLFLXEDX-NDUAOJNKSA-N. The full InChI is InChI=1S/C28H38O5/c1-14-11-20-26(4,24(33)21(14)31)8-10-28(6)23-19(30)12-16-15(2)22(32)18(29)13-17(16)25(23,3)7-9-27(20,28)5/h12-14,19-20,23-24,30,32-33H,7-11H2,1-6H3/t14-,19-,20?,23+,24-,25+,26-,27+,28-/m1/s1.
What are the key properties of (6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-trihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
(6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-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 454.61 g/mol, XLogP of 4.44, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,6aS,6bR,8aR,9S,11R,14aR)-3,6,9-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 10411663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).