4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C43H56N2O6 — CID 90950736

IUPAC4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC=CCOC(=O)N[C@@H]1CC[C@]2(C)C3CC[C@]4(C)C(C(C)CCC(=O)O)CCC4C3C(NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C1
InChIInChI=1S/C43H56N2O6/c1-5-22-50-40(48)44-28-18-20-42(3)27(23-28)24-37(39-35-16-15-34(26(2)14-17-38(46)47)43(35,4)21-19-36(39)42)45-41(49)51-25-33-31-12-8-6-10-29(31)30-11-7-9-13-32(30)33/h5-13,26-28,33-37,39H,1,14-25H2,2-4H3,(H,44,48)(H,45,49)(H,46,47)/t26?,27-,28-,34?,35?,36?,37?,39?,42+,43-/m1/s1
InChIKeyGAQALUGRXXGEGN-AOHNCNKESA-N
MW696.93 g/mol
LogP8.94
Rot. Bonds10

About 4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 90950736) has the molecular formula C43H56N2O6 and a molecular weight of 696.93 g/mol. Its IUPAC name is 4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID90950736
Molecular FormulaC43H56N2O6
Molecular Weight696.93 g/mol
Exact Mass696.41
IUPAC Name4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC=CCOC(=O)N[C@@H]1CC[C@]2(C)C3CC[C@]4(C)C(C(C)CCC(=O)O)CCC4C3C(NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C1
InChIInChI=1S/C43H56N2O6/c1-5-22-50-40(48)44-28-18-20-42(3)27(23-28)24-37(39-35-16-15-34(26(2)14-17-38(46)47)43(35,4)21-19-36(39)42)45-41(49)51-25-33-31-12-8-6-10-29(31)30-11-7-9-13-32(30)33/h5-13,26-28,33-37,39H,1,14-25H2,2-4H3,(H,44,48)(H,45,49)(H,46,47)/t26?,27-,28-,34?,35?,36?,37?,39?,42+,43-/m1/s1
InChIKeyGAQALUGRXXGEGN-AOHNCNKESA-N
XLogP8.94
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.93
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 146665143
methyl (4R)-4-[(3R,7R,10S,13R,17R)-7-hydroxy-3-[[5-[[(3S,7S,10S,13R,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-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]amino]-5-oxopentanoyl]amino]-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 130433307
(4R)-4-[(3S,10S,13R,14R,17R)-3,7-dihydroxy-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 173051077
(4R)-4-[(3S,7S,8S,9R,10S,13R,17R)-3,7-dihydroxy-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 90877147
(4R)-4-[(3S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-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 168845547
4-[(5S,8S,14S,17R)-3,7-dihydroxy-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 134225134
(4R)-4-[(3S,7S,10S,13R,17R)-3,7-dihydroxy-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 54285959
4-[(3R,5S,7S,8R,9S,10S,13R,14S)-3,7-dihydroxy-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 126672054
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(2-aminooxybenzoyl)oxy-7-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]pentanoic acid
CID 54176106
(3R,5S,7R,8S,9S,10S,13R,14R,17R)-17-[(2S)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-dicarboxylic acid
CID 11888270
(4R)-4-[(2S,3S,5R,7R,8R,9S,10S,13R,14S,17R)-2,3,7-trihydroxy-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 5283847
2-aminoacetic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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 68646300

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of 4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 90950736) is 4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for 4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for 4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C=CCOC(=O)N[C@@H]1CC[C@]2(C)C3CC[C@]4(C)C(C(C)CCC(=O)O)CCC4C3C(NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C1.
What is the InChIKey of 4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is GAQALUGRXXGEGN-AOHNCNKESA-N. The full InChI is InChI=1S/C43H56N2O6/c1-5-22-50-40(48)44-28-18-20-42(3)27(23-28)24-37(39-35-16-15-34(26(2)14-17-38(46)47)43(35,4)21-19-36(39)42)45-41(49)51-25-33-31-12-8-6-10-29(31)30-11-7-9-13-32(30)33/h5-13,26-28,33-37,39H,1,14-25H2,2-4H3,(H,44,48)(H,45,49)(H,46,47)/t26?,27-,28-,34?,35?,36?,37?,39?,42+,43-/m1/s1.
What are the key properties of 4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 696.93 g/mol, XLogP of 8.94, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R,7R,10S,13R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-10,13-dimethyl-3-(prop-2-enoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 90950736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).