(9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C27H42O3 — CID 71263294

IUPAC(9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@@H](C)OC([C@@H](C)[C@H]2CCC3C4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1
InChIInChI=1S/C27H42O3/c1-16-14-17(2)30-25(29-16)18(3)22-8-9-23-21-7-6-19-15-20(28)10-12-26(19,4)24(21)11-13-27(22,23)5/h15-18,21-25H,6-14H2,1-5H3/t16-,17-,18+,21?,22-,23?,24+,26+,27-/m1/s1
InChIKeyFDOVANUMQJBPSK-SZQROXGTSA-N
MW414.63 g/mol
LogP6.31
Rot. Bonds2

About (9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 71263294) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID71263294
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name(9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@@H](C)OC([C@@H](C)[C@H]2CCC3C4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1
InChIInChI=1S/C27H42O3/c1-16-14-17(2)30-25(29-16)18(3)22-8-9-23-21-7-6-19-15-20(28)10-12-26(19,4)24(21)11-13-27(22,23)5/h15-18,21-25H,6-14H2,1-5H3/t16-,17-,18+,21?,22-,23?,24+,26+,27-/m1/s1
InChIKeyFDOVANUMQJBPSK-SZQROXGTSA-N
XLogP6.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(9S,10R,13S,17R)-17-[(1S)-1-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71263291
17-[1-(1,3-dioxolan-2-yl)ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146700737
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
[(1S)-1-[(10S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] hypofluorite
CID 142402795
(2S)-2-[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 87479096
(2R)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 11461614
(8S,9R,10R,13S,14S,17R)-17-[(2S)-1,1-dihydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68510195
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-trimethylsilyloxyethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91709817
17-[(2S)-1-bromopropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 176946191
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105
(10R,13S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59962660

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 71263294) is (9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@@H](C)OC([C@@H](C)[C@H]2CCC3C4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1.
What is the InChIKey of (9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FDOVANUMQJBPSK-SZQROXGTSA-N. The full InChI is InChI=1S/C27H42O3/c1-16-14-17(2)30-25(29-16)18(3)22-8-9-23-21-7-6-19-15-20(28)10-12-26(19,4)24(21)11-13-27(22,23)5/h15-18,21-25H,6-14H2,1-5H3/t16-,17-,18+,21?,22-,23?,24+,26+,27-/m1/s1.
What are the key properties of (9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 414.63 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 71263294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).