(3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile

C22H31NO3 — CID 121474135

IUPAC(3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCOCO[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)C(C#N)=CC[C@@H]32)C1
InChIInChI=1S/C22H31NO3/c1-21-9-8-16(26-13-25-3)10-14(21)4-6-17-18-7-5-15(12-23)22(18,2)11-19(24)20(17)21/h5,14,16-18,20H,4,6-11,13H2,1-3H3/t14?,16-,17+,18+,20-,21+,22-/m1/s1
InChIKeyVUNYIVWKECWKOQ-COBRKDJPSA-N
MW357.49 g/mol
LogP4.26
Rot. Bonds3

About (3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile

(3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 121474135) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID121474135
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCOCO[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)C(C#N)=CC[C@@H]32)C1
InChIInChI=1S/C22H31NO3/c1-21-9-8-16(26-13-25-3)10-14(21)4-6-17-18-7-5-15(12-23)22(18,2)11-19(24)20(17)21/h5,14,16-18,20H,4,6-11,13H2,1-3H3/t14?,16-,17+,18+,20-,21+,22-/m1/s1
InChIKeyVUNYIVWKECWKOQ-COBRKDJPSA-N
XLogP4.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Related Compounds

(17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 539775
[(3R,5S,8R,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 25068062
[(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 125032511
2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 125036533
methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 129082802
[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281
(3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
CID 86731981
(3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
CID 11732472
[(1S,2S,4R,9S,12S,13S,16R,18R)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate
CID 99576172
[(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate
CID 99576169
[(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate
CID 90397222
[(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54314275

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 121474135) is (3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile is COCO[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)C(C#N)=CC[C@@H]32)C1.
What is the InChIKey of (3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is VUNYIVWKECWKOQ-COBRKDJPSA-N. The full InChI is InChI=1S/C22H31NO3/c1-21-9-8-16(26-13-25-3)10-14(21)4-6-17-18-7-5-15(12-23)22(18,2)11-19(24)20(17)21/h5,14,16-18,20H,4,6-11,13H2,1-3H3/t14?,16-,17+,18+,20-,21+,22-/m1/s1.
What are the key properties of (3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
(3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 357.49 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 121474135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).