(5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one

C29H46O3 — CID 70563851

IUPAC(5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O3/c1-19(2)7-6-8-20(3)23-9-10-24-22-18-29(31-15-16-32-29)26-17-21(30)11-13-28(26,5)25(22)12-14-27(23,24)4/h11,13,19-20,22-26H,6-10,12,14-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-,28-/m1/s1
InChIKeyJIQSIDGRMVAOIA-ARILJOLPSA-N
MW442.68 g/mol
LogP6.81
Rot. Bonds5

About (5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one

(5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one (PubChem CID 70563851) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one.

Molecular Properties

Compound Name(5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one
PubChem CID70563851
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name(5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O3/c1-19(2)7-6-8-20(3)23-9-10-24-22-18-29(31-15-16-32-29)26-17-21(30)11-13-28(26,5)25(22)12-14-27(23,24)4/h11,13,19-20,22-26H,6-10,12,14-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-,28-/m1/s1
InChIKeyJIQSIDGRMVAOIA-ARILJOLPSA-N
XLogP6.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one?
The IUPAC name of (5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one (CID 70563851) is (5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one.
What is the SMILES notation for (5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one?
The canonical SMILES for (5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one?
The InChIKey is JIQSIDGRMVAOIA-ARILJOLPSA-N. The full InChI is InChI=1S/C29H46O3/c1-19(2)7-6-8-20(3)23-9-10-24-22-18-29(31-15-16-32-29)26-17-21(30)11-13-28(26,5)25(22)12-14-27(23,24)4/h11,13,19-20,22-26H,6-10,12,14-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-,28-/m1/s1.
What are the key properties of (5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one?
(5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one has a molecular weight of 442.68 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one is sourced from PubChem (CID 70563851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).