(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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

C40H65N5O14 — CID 69286930

IUPAC(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CN(CCNC(CCN(CC(=O)O)CC(=O)O)C(=O)O)CC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C40H65N5O14/c1-22(4-7-33(50)51)25-5-6-26-37-27(16-30(47)40(25,26)3)39(2)10-8-24(14-23(39)15-29(37)46)43-31(48)17-42-32(49)18-45(21-36(56)57)13-11-41-28(38(58)59)9-12-44(19-34(52)53)20-35(54)55/h22-30,37,41,46-47H,4-21H2,1-3H3,(H,42,49)(H,43,48)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t22-,23+,24+,25-,26+,27+,28?,29-,30+,37+,39+,40-/m1/s1
InChIKeySHZKSVGBAXMWPM-RWBORLMCSA-N
MW839.98 g/mol
LogP-0.02
Rot. Bonds23

About (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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

(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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 (PubChem CID 69286930) has the molecular formula C40H65N5O14 and a molecular weight of 839.98 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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.

Molecular Properties

Compound Name(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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
PubChem CID69286930
Molecular FormulaC40H65N5O14
Molecular Weight839.98 g/mol
Exact Mass839.45
IUPAC Name(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CN(CCNC(CCN(CC(=O)O)CC(=O)O)C(=O)O)CC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C40H65N5O14/c1-22(4-7-33(50)51)25-5-6-26-37-27(16-30(47)40(25,26)3)39(2)10-8-24(14-23(39)15-29(37)46)43-31(48)17-42-32(49)18-45(21-36(56)57)13-11-41-28(38(58)59)9-12-44(19-34(52)53)20-35(54)55/h22-30,37,41,46-47H,4-21H2,1-3H3,(H,42,49)(H,43,48)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t22-,23+,24+,25-,26+,27+,28?,29-,30+,37+,39+,40-/m1/s1
InChIKeySHZKSVGBAXMWPM-RWBORLMCSA-N
XLogP-0.02
TPSA303.67 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.98
LogP ≤ 5-0.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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 with MolForge

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Related Compounds

sodium;4-[(3S,5S,7R,10S,12S,13R,17R)-3-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetyl]amino]acetyl]amino]-7,12-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;gadolinium(3+)
CID 10396252
2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-7,12-dihydroxy-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]-4-oxobutanoyl]amino]hexanoic acid
CID 69289138
(2R)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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-oxopentanoic acid
CID 23639286
(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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-oxopentanoic acid
CID 59914844
4-[(10S,13R,17R)-3-[6-[[2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(2-hydroperoxyethyl)amino]acetyl]amino]hexanoylamino]-7,12-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 59971510
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 91273029
(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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 18738123
3-[(3S,7R,10S,12S,13R)-3-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-phosphonobutanoyl]amino]-7,12-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]butanoic acid;gadolinium(3+)
CID 10124234
2-[4-(3,7,12-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)pentanoylamino]pentanedioic acid
CID 85155408
2-[4-(3,7,12-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)pentanoylamino]acetic acid
CID 755
2-[[(4S)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]pentanoyl]amino]acetic acid
CID 99564987
2-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14S,17R)-3,7,12-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]pentanoyl]amino]acetic acid
CID 139024089

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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?
The IUPAC name of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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 69286930) is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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.
What is the SMILES notation for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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?
The canonical SMILES for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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 is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CN(CCNC(CCN(CC(=O)O)CC(=O)O)C(=O)O)CC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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?
The InChIKey is SHZKSVGBAXMWPM-RWBORLMCSA-N. The full InChI is InChI=1S/C40H65N5O14/c1-22(4-7-33(50)51)25-5-6-26-37-27(16-30(47)40(25,26)3)39(2)10-8-24(14-23(39)15-29(37)46)43-31(48)17-42-32(49)18-45(21-36(56)57)13-11-41-28(38(58)59)9-12-44(19-34(52)53)20-35(54)55/h22-30,37,41,46-47H,4-21H2,1-3H3,(H,42,49)(H,43,48)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t22-,23+,24+,25-,26+,27+,28?,29-,30+,37+,39+,40-/m1/s1.
What are the key properties of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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?
(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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 has a molecular weight of 839.98 g/mol, XLogP of -0.02, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[2-[[2-[2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]ethyl-(carboxymethyl)amino]acetyl]amino]acetyl]amino]-7,12-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 is sourced from PubChem (CID 69286930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).