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

C26H37NO3 — CID 22821503

IUPAC(2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC1(C)C(=O)[C@H](C#N)C[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](C4(C)OCCO4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C26H37NO3/c1-23(2)20-8-6-17-18-7-9-21(26(5)29-12-13-30-26)24(18,3)11-10-19(17)25(20,4)14-16(15-27)22(23)28/h8,16-19,21H,6-7,9-14H2,1-5H3/t16-,17-,18-,19-,21-,24-,25+/m0/s1
InChIKeyJQRCUCICFLNUSE-DUMSZOGVSA-N
MW411.59 g/mol
LogP5.28
Rot. Bonds1

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

(2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (PubChem CID 22821503) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
PubChem CID22821503
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name(2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC1(C)C(=O)[C@H](C#N)C[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](C4(C)OCCO4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C26H37NO3/c1-23(2)20-8-6-17-18-7-9-21(26(5)29-12-13-30-26)24(18,3)11-10-19(17)25(20,4)14-16(15-27)22(23)28/h8,16-19,21H,6-7,9-14H2,1-5H3/t16-,17-,18-,19-,21-,24-,25+/m0/s1
InChIKeyJQRCUCICFLNUSE-DUMSZOGVSA-N
XLogP5.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The IUPAC name of (2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (CID 22821503) is (2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.
What is the SMILES notation for (2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The canonical SMILES for (2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is CC1(C)C(=O)[C@H](C#N)C[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](C4(C)OCCO4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The InChIKey is JQRCUCICFLNUSE-DUMSZOGVSA-N. The full InChI is InChI=1S/C26H37NO3/c1-23(2)20-8-6-17-18-7-9-21(26(5)29-12-13-30-26)24(18,3)11-10-19(17)25(20,4)14-16(15-27)22(23)28/h8,16-19,21H,6-7,9-14H2,1-5H3/t16-,17-,18-,19-,21-,24-,25+/m0/s1.
What are the key properties of (2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
(2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile has a molecular weight of 411.59 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is sourced from PubChem (CID 22821503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).