(2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C26H40O3 — CID 70520296

IUPAC(2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C5(C)OCCO5)[C@@]4(C)CC[C@@H]32)C(C)(C)C1=O
InChIInChI=1S/C26H40O3/c1-16-15-25(5)19-11-12-24(4)18(8-10-21(24)26(6)28-13-14-29-26)17(19)7-9-20(25)23(2,3)22(16)27/h9,16-19,21H,7-8,10-15H2,1-6H3/t16-,17+,18+,19+,21+,24+,25-/m1/s1
InChIKeyKWCWQHZBKQITQB-NXVBGXGWSA-N
MW400.60 g/mol
LogP5.78
Rot. Bonds1

About (2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70520296) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is (2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70520296
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name(2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C5(C)OCCO5)[C@@]4(C)CC[C@@H]32)C(C)(C)C1=O
InChIInChI=1S/C26H40O3/c1-16-15-25(5)19-11-12-24(4)18(8-10-21(24)26(6)28-13-14-29-26)17(19)7-9-20(25)23(2,3)22(16)27/h9,16-19,21H,7-8,10-15H2,1-6H3/t16-,17+,18+,19+,21+,24+,25-/m1/s1
InChIKeyKWCWQHZBKQITQB-NXVBGXGWSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70520296) is (2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C5(C)OCCO5)[C@@]4(C)CC[C@@H]32)C(C)(C)C1=O.
What is the InChIKey of (2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is KWCWQHZBKQITQB-NXVBGXGWSA-N. The full InChI is InChI=1S/C26H40O3/c1-16-15-25(5)19-11-12-24(4)18(8-10-21(24)26(6)28-13-14-29-26)17(19)7-9-20(25)23(2,3)22(16)27/h9,16-19,21H,7-8,10-15H2,1-6H3/t16-,17+,18+,19+,21+,24+,25-/m1/s1.
What are the key properties of (2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 400.60 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70520296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).