[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

C25H37NO4 — CID 70676169

IUPAC[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
SMILESC[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC=O)[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H37NO4/c1-16(8-11-26)19-4-5-20-18-13-23(30-15-28)22-12-17(29-14-27)6-9-25(22,3)21(18)7-10-24(19,20)2/h14-23H,4-10,12-13H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,23+,24-,25-/m1/s1
InChIKeyRYNVQFJICAKHGJ-SDSSBREGSA-N
MW415.57 g/mol
LogP4.89
Rot. Bonds6

About [(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (PubChem CID 70676169) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is [(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate.

Molecular Properties

Compound Name[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
PubChem CID70676169
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
SMILESC[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC=O)[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H37NO4/c1-16(8-11-26)19-4-5-20-18-13-23(30-15-28)22-12-17(29-14-27)6-9-25(22,3)21(18)7-10-24(19,20)2/h14-23H,4-10,12-13H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,23+,24-,25-/m1/s1
InChIKeyRYNVQFJICAKHGJ-SDSSBREGSA-N
XLogP4.89
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate with MolForge

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Related Compounds

[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-formyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 102505985
[(3R,5S,6S,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 88748253
[(3R,6R,7R,9S,14S,17R)-7-acetyloxy-17-[(2R)-1-cyanopropan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 121369706
(3R)-3-[(3R,6S,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanenitrile
CID 144967401
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 146558977
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121425566
[(3S,5S,6S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-trimethylsilane
CID 91751732
(4R)-4-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 59229683
ethane;(4R)-4-[(3R,17R)-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methane
CID 167510356
[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 130361815

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
The IUPAC name of [(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (CID 70676169) is [(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate.
What is the SMILES notation for [(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
The canonical SMILES for [(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate is C[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC=O)[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
The InChIKey is RYNVQFJICAKHGJ-SDSSBREGSA-N. The full InChI is InChI=1S/C25H37NO4/c1-16(8-11-26)19-4-5-20-18-13-23(30-15-28)22-12-17(29-14-27)6-9-25(22,3)21(18)7-10-24(19,20)2/h14-23H,4-10,12-13H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,23+,24-,25-/m1/s1.
What are the key properties of [(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate has a molecular weight of 415.57 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-cyanopropan-2-yl]-6-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate is sourced from PubChem (CID 70676169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).