(10R,13S,17S)-4,4,10,13-tetramethyl-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

C25H38O3 — CID 59976922

IUPAC(10R,13S,17S)-4,4,10,13-tetramethyl-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
SMILESCC1(C)C(=O)CC[C@@]2(C)C1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2C1(C)OCCO1
InChIInChI=1S/C25H38O3/c1-22(2)19-8-6-16-17-7-9-20(25(5)27-14-15-28-25)24(17,4)12-10-18(16)23(19,3)13-11-21(22)26/h8,16-18,20H,6-7,9-15H2,1-5H3/t16?,17?,18?,20-,23+,24-/m0/s1
InChIKeyWDCUHMWYABUBIT-FQTRROIASA-N
MW386.58 g/mol
LogP5.53
Rot. Bonds1

About (10R,13S,17S)-4,4,10,13-tetramethyl-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

(10R,13S,17S)-4,4,10,13-tetramethyl-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 59976922) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (10R,13S,17S)-4,4,10,13-tetramethyl-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(10R,13S,17S)-4,4,10,13-tetramethyl-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 CID59976922
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(10R,13S,17S)-4,4,10,13-tetramethyl-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
SMILESCC1(C)C(=O)CC[C@@]2(C)C1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2C1(C)OCCO1
InChIInChI=1S/C25H38O3/c1-22(2)19-8-6-16-17-7-9-20(25(5)27-14-15-28-25)24(17,4)12-10-18(16)23(19,3)13-11-21(22)26/h8,16-18,20H,6-7,9-15H2,1-5H3/t16?,17?,18?,20-,23+,24-/m0/s1
InChIKeyWDCUHMWYABUBIT-FQTRROIASA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10R,13S,17S)-4,4,10,13-tetramethyl-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 (10R,13S,17S)-4,4,10,13-tetramethyl-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 (10R,13S,17S)-4,4,10,13-tetramethyl-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 59976922) is (10R,13S,17S)-4,4,10,13-tetramethyl-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 (10R,13S,17S)-4,4,10,13-tetramethyl-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 (10R,13S,17S)-4,4,10,13-tetramethyl-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 CC1(C)C(=O)CC[C@@]2(C)C1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2C1(C)OCCO1.
What is the InChIKey of (10R,13S,17S)-4,4,10,13-tetramethyl-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 WDCUHMWYABUBIT-FQTRROIASA-N. The full InChI is InChI=1S/C25H38O3/c1-22(2)19-8-6-16-17-7-9-20(25(5)27-14-15-28-25)24(17,4)12-10-18(16)23(19,3)13-11-21(22)26/h8,16-18,20H,6-7,9-15H2,1-5H3/t16?,17?,18?,20-,23+,24-/m0/s1.
What are the key properties of (10R,13S,17S)-4,4,10,13-tetramethyl-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?
(10R,13S,17S)-4,4,10,13-tetramethyl-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 386.58 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17S)-4,4,10,13-tetramethyl-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 59976922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).