[(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

C26H41NO5 — CID 130361815

IUPAC[(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
SMILESC[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H41NO5/c1-16(4-7-23(27)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(31-14-28)12-17(25)13-22(24)32-15-29/h14-22,24H,4-13H2,1-3H3,(H2,27,30)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKeyLRBKEDCCFKXTGP-BJLOMENOSA-N
MW447.62 g/mol
LogP4.24
Rot. Bonds8

About [(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

[(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 (PubChem CID 130361815) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID130361815
Molecular FormulaC26H41NO5
Molecular Weight447.62 g/mol
Exact Mass447.30
IUPAC Name[(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
SMILESC[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H41NO5/c1-16(4-7-23(27)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(31-14-28)12-17(25)13-22(24)32-15-29/h14-22,24H,4-13H2,1-3H3,(H2,27,30)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKeyLRBKEDCCFKXTGP-BJLOMENOSA-N
XLogP4.24
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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,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
[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-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 155066893
4-(3,7-diethoxy-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 134253549
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-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 21140625
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-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 162901995
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
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-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 7173505
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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 91751892
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dimethoxy-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 130361989
4-(7-ethoxy-3-methoxy-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 134253546
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-formyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 86739534

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is LRBKEDCCFKXTGP-BJLOMENOSA-N. The full InChI is InChI=1S/C26H41NO5/c1-16(4-7-23(27)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(31-14-28)12-17(25)13-22(24)32-15-29/h14-22,24H,4-13H2,1-3H3,(H2,27,30)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 447.62 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 130361815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).