(4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione

C20H30O3 — CID 124761761

IUPAC(4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione
SMILESC[C@@]12CCC(=O)[C@@H](O)[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C20H30O3/c1-19-11-9-16(21)18(23)15(19)7-6-12-13-4-3-5-17(22)20(13,2)10-8-14(12)19/h12-15,18,23H,3-11H2,1-2H3/t12-,13+,14-,15+,18+,19+,20+/m1/s1
InChIKeyPSDYUQOKDCQVKL-APJTUZKOSA-N
MW318.46 g/mol
LogP3.53
Rot. Bonds

About (4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione

(4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione (PubChem CID 124761761) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione.

Molecular Properties

Compound Name(4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione
PubChem CID124761761
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione
SMILESC[C@@]12CCC(=O)[C@@H](O)[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C20H30O3/c1-19-11-9-16(21)18(23)15(19)7-6-12-13-4-3-5-17(22)20(13,2)10-8-14(12)19/h12-15,18,23H,3-11H2,1-2H3/t12-,13+,14-,15+,18+,19+,20+/m1/s1
InChIKeyPSDYUQOKDCQVKL-APJTUZKOSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione?
The IUPAC name of (4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione (CID 124761761) is (4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione.
What is the SMILES notation for (4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione?
The canonical SMILES for (4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione is C[C@@]12CCC(=O)[C@@H](O)[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CCC[C@@H]12.
What is the InChIKey of (4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione?
The InChIKey is PSDYUQOKDCQVKL-APJTUZKOSA-N. The full InChI is InChI=1S/C20H30O3/c1-19-11-9-16(21)18(23)15(19)7-6-12-13-4-3-5-17(22)20(13,2)10-8-14(12)19/h12-15,18,23H,3-11H2,1-2H3/t12-,13+,14-,15+,18+,19+,20+/m1/s1.
What are the key properties of (4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione?
(4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione has a molecular weight of 318.46 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione is sourced from PubChem (CID 124761761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).