(5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

C31H50O3 — CID 10322516

IUPAC(5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)[C@@H](C)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H50O3/c1-18(2)19(3)27-28(34-29(5,6)33-27)20(4)22-12-13-23-21-17-26(32)25-11-9-10-15-30(25,7)24(21)14-16-31(22,23)8/h9-10,18-25,27-28H,11-17H2,1-8H3/t19-,20+,21+,22-,23+,24+,25-,27-,28-,30-,31-/m1/s1
InChIKeyKJSOJERBGBPZHB-CJNZMUGWSA-N
MW470.74 g/mol
LogP7.44
Rot. Bonds4

About (5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

(5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 10322516) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is (5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
PubChem CID10322516
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name(5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)[C@@H](C)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H50O3/c1-18(2)19(3)27-28(34-29(5,6)33-27)20(4)22-12-13-23-21-17-26(32)25-11-9-10-15-30(25,7)24(21)14-16-31(22,23)8/h9-10,18-25,27-28H,11-17H2,1-8H3/t19-,20+,21+,22-,23+,24+,25-,27-,28-,30-,31-/m1/s1
InChIKeyKJSOJERBGBPZHB-CJNZMUGWSA-N
XLogP7.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (CID 10322516) is (5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is CC(C)[C@@H](C)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is KJSOJERBGBPZHB-CJNZMUGWSA-N. The full InChI is InChI=1S/C31H50O3/c1-18(2)19(3)27-28(34-29(5,6)33-27)20(4)22-12-13-23-21-17-26(32)25-11-9-10-15-30(25,7)24(21)14-16-31(22,23)8/h9-10,18-25,27-28H,11-17H2,1-8H3/t19-,20+,21+,22-,23+,24+,25-,27-,28-,30-,31-/m1/s1.
What are the key properties of (5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
(5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 470.74 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 10322516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).