(1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione

C29H44O5 — CID 162658477

IUPAC(1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione
SMILESCC1(C)CC[C@]2(O)C(=O)C[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](O)CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C29H44O5/c1-24(2)10-11-29(34)17(14-24)16-12-18(30)23-26(5,27(16,6)15-22(29)33)9-8-19-25(3,4)20(31)13-21(32)28(19,23)7/h12,17-19,21,23,30,32,34H,8-11,13-15H2,1-7H3/t17-,18+,19-,21+,23-,26+,27+,28+,29+/m0/s1
InChIKeyTVZGFUUOLVSYIC-ZFECRFILSA-N
MW472.67 g/mol
LogP4.22
Rot. Bonds

About (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione

(1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione (PubChem CID 162658477) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione.

Molecular Properties

Compound Name(1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione
PubChem CID162658477
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name(1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione
SMILESCC1(C)CC[C@]2(O)C(=O)C[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](O)CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C29H44O5/c1-24(2)10-11-29(34)17(14-24)16-12-18(30)23-26(5,27(16,6)15-22(29)33)9-8-19-25(3,4)20(31)13-21(32)28(19,23)7/h12,17-19,21,23,30,32,34H,8-11,13-15H2,1-7H3/t17-,18+,19-,21+,23-,26+,27+,28+,29+/m0/s1
InChIKeyTVZGFUUOLVSYIC-ZFECRFILSA-N
XLogP4.22
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione?
The IUPAC name of (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione (CID 162658477) is (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione.
What is the SMILES notation for (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione?
The canonical SMILES for (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione is CC1(C)CC[C@]2(O)C(=O)C[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](O)CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione?
The InChIKey is TVZGFUUOLVSYIC-ZFECRFILSA-N. The full InChI is InChI=1S/C29H44O5/c1-24(2)10-11-29(34)17(14-24)16-12-18(30)23-26(5,27(16,6)15-22(29)33)9-8-19-25(3,4)20(31)13-21(32)28(19,23)7/h12,17-19,21,23,30,32,34H,8-11,13-15H2,1-7H3/t17-,18+,19-,21+,23-,26+,27+,28+,29+/m0/s1.
What are the key properties of (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione?
(1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione has a molecular weight of 472.67 g/mol, XLogP of 4.22, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione is sourced from PubChem (CID 162658477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).