(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione

C19H28O2 — CID 90388246

IUPAC(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione
SMILESC[C@@]12CCC(=O)C[C@H]1CC[C@@H]1C[C@]3(C)C(=O)CC[C@H]3C[C@H]12
InChIInChI=1S/C19H28O2/c1-18-8-7-15(20)9-13(18)4-3-12-11-19(2)14(10-16(12)18)5-6-17(19)21/h12-14,16H,3-11H2,1-2H3/t12-,13-,14+,16-,18-,19+/m1/s1
InChIKeyAZXPULXNABDDNJ-PXGRTXHBSA-N
MW288.43 g/mol
LogP4.17
Rot. Bonds

About (4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione

(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione (PubChem CID 90388246) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione.

Molecular Properties

Compound Name(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione
PubChem CID90388246
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione
SMILESC[C@@]12CCC(=O)C[C@H]1CC[C@@H]1C[C@]3(C)C(=O)CC[C@H]3C[C@H]12
InChIInChI=1S/C19H28O2/c1-18-8-7-15(20)9-13(18)4-3-12-11-19(2)14(10-16(12)18)5-6-17(19)21/h12-14,16H,3-11H2,1-2H3/t12-,13-,14+,16-,18-,19+/m1/s1
InChIKeyAZXPULXNABDDNJ-PXGRTXHBSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione with MolForge

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Related Compounds

(4aS,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-1,2,3,4,4a,5,6,6a,7,9,10,10a,11,11a-tetradecahydrocyclopenta[b]phenanthren-8-one
CID 122676879
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69009514
(5S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 121291922
(8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde
CID 87654039
(7R,8R,9S,10S,13S,14S)-7-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69008524
(5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3,17-dione
CID 11868825
(8R,9R,10S,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67024951
(1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione
CID 167407591

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione?
The IUPAC name of (4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione (CID 90388246) is (4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione.
What is the SMILES notation for (4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione?
The canonical SMILES for (4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione is C[C@@]12CCC(=O)C[C@H]1CC[C@@H]1C[C@]3(C)C(=O)CC[C@H]3C[C@H]12.
What is the InChIKey of (4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione?
The InChIKey is AZXPULXNABDDNJ-PXGRTXHBSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-8-7-15(20)9-13(18)4-3-12-11-19(2)14(10-16(12)18)5-6-17(19)21/h12-14,16H,3-11H2,1-2H3/t12-,13-,14+,16-,18-,19+/m1/s1.
What are the key properties of (4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione?
(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione has a molecular weight of 288.43 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione is sourced from PubChem (CID 90388246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).