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

C27H42O7 — CID 122675807

IUPAC[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
SMILESCCCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C
InChIInChI=1S/C27H42O7/c1-5-6-16(2)19-7-8-20-24-21(13-23(33-15-29)27(19,20)4)26(3)10-9-18(32-14-28)11-17(26)12-22(24)34-25(30)31/h14-24H,5-13H2,1-4H3,(H,30,31)/t16?,17-,18+,19+,20-,21-,22+,23-,24-,26-,27+/m0/s1
InChIKeyOVHRNLFTRMMVPF-GQUVMGCESA-N
MW478.63 g/mol
LogP5.45
Rot. Bonds8

About [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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 122675807) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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 CID122675807
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
SMILESCCCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C
InChIInChI=1S/C27H42O7/c1-5-6-16(2)19-7-8-20-24-21(13-23(33-15-29)27(19,20)4)26(3)10-9-18(32-14-28)11-17(26)12-22(24)34-25(30)31/h14-24H,5-13H2,1-4H3,(H,30,31)/t16?,17-,18+,19+,20-,21-,22+,23-,24-,26-,27+/m0/s1
InChIKeyOVHRNLFTRMMVPF-GQUVMGCESA-N
XLogP5.45
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-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 101006476
1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate
CID 140660149
3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate
CID 59445722
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-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 95371723
1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid
CID 118886312
(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
[(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
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylpentan-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 102100306
methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91751894
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499567
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99572931
methyl 4-[(3R,5S,7R,12R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428113

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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 122675807) is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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 CCCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C.
What is the InChIKey of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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 OVHRNLFTRMMVPF-GQUVMGCESA-N. The full InChI is InChI=1S/C27H42O7/c1-5-6-16(2)19-7-8-20-24-21(13-23(33-15-29)27(19,20)4)26(3)10-9-18(32-14-28)11-17(26)12-22(24)34-25(30)31/h14-24H,5-13H2,1-4H3,(H,30,31)/t16?,17-,18+,19+,20-,21-,22+,23-,24-,26-,27+/m0/s1.
What are the key properties of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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 478.63 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-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 122675807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).