[(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

C26H40O5 — CID 102505985

IUPAC[(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
SMILESC[C@H](CCC=O)[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/C26H40O5/c1-17(5-4-12-27)20-6-7-21-19-14-24(31-16-29)23-13-18(30-15-28)8-10-26(23,3)22(19)9-11-25(20,21)2/h12,15-24H,4-11,13-14H2,1-3H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,26-/m1/s1
InChIKeyCZJBREWHILHGGF-CVARHHIYSA-N
MW432.60 g/mol
LogP4.95
Rot. Bonds8

About [(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

[(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 (PubChem CID 102505985) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102505985
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name[(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
SMILESC[C@H](CCC=O)[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/C26H40O5/c1-17(5-4-12-27)20-6-7-21-19-14-24(31-16-29)23-13-18(30-15-28)8-10-26(23,3)22(19)9-11-25(20,21)2/h12,15-24H,4-11,13-14H2,1-3H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,26-/m1/s1
InChIKeyCZJBREWHILHGGF-CVARHHIYSA-N
XLogP4.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.95
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)-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 with MolForge

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Related Compounds

[(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,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
[(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
[(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
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-6-ethyl-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 148534177
(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
methyl 4-[(3R,5R,6R)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6430339
methyl (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428124

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](CCC=O)[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)-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?
The InChIKey is CZJBREWHILHGGF-CVARHHIYSA-N. The full InChI is InChI=1S/C26H40O5/c1-17(5-4-12-27)20-6-7-21-19-14-24(31-16-29)23-13-18(30-15-28)8-10-26(23,3)22(19)9-11-25(20,21)2/h12,15-24H,4-11,13-14H2,1-3H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 432.60 g/mol, XLogP of 4.95, 8 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)-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 is sourced from PubChem (CID 102505985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).