4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol

C41H76N4O14 — CID 157321234

IUPAC4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol
SMILESCC(CCC(=O)O)[C@H]1CCC2C3CCC4CC(NC(=O)CCC(COO)N(CCN(CO)CO)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)C3CC(O)[C@@]21C.CO.CO
InChIInChI=1S/C39H68N4O12.2CH4O/c1-25(4-11-35(48)49)30-8-9-31-29-7-5-26-18-27(12-13-38(26,2)32(29)19-33(46)39(30,31)3)40-34(47)10-6-28(22-55-54)43(17-15-42(23-44)24-45)16-14-41(20-36(50)51)21-37(52)53;2*1-2/h25-33,44-46,54H,4-24H2,1-3H3,(H,40,47)(H,48,49)(H,50,51)(H,52,53);2*2H,1H3/t25?,26?,27?,28?,29?,30-,31?,32?,33?,38+,39-;;/m1../s1
InChIKeyBEEPBOUGEXITOL-ORRUCQRISA-N
MW849.07 g/mol
LogP1.43
Rot. Bonds23

About 4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol

4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol (PubChem CID 157321234) has the molecular formula C41H76N4O14 and a molecular weight of 849.07 g/mol. Its IUPAC name is 4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol.

Molecular Properties

Compound Name4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol
PubChem CID157321234
Molecular FormulaC41H76N4O14
Molecular Weight849.07 g/mol
Exact Mass848.54
IUPAC Name4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol
SMILESCC(CCC(=O)O)[C@H]1CCC2C3CCC4CC(NC(=O)CCC(COO)N(CCN(CO)CO)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)C3CC(O)[C@@]21C.CO.CO
InChIInChI=1S/C39H68N4O12.2CH4O/c1-25(4-11-35(48)49)30-8-9-31-29-7-5-26-18-27(12-13-38(26,2)32(29)19-33(46)39(30,31)3)40-34(47)10-6-28(22-55-54)43(17-15-42(23-44)24-45)16-14-41(20-36(50)51)21-37(52)53;2*1-2/h25-33,44-46,54H,4-24H2,1-3H3,(H,40,47)(H,48,49)(H,50,51)(H,52,53);2*2H,1H3/t25?,26?,27?,28?,29?,30-,31?,32?,33?,38+,39-;;/m1../s1
InChIKeyBEEPBOUGEXITOL-ORRUCQRISA-N
XLogP1.43
TPSA281.33 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.07
LogP ≤ 51.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol with MolForge

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Related Compounds

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-12-hydroxy-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 69287268
(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[(2-aminoacetyl)amino]-12-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 89494710
(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
2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid
CID 59920013
(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17S)-3,12-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 7000965
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-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 140609403
(4R)-4-[(3R,9S,12S,14S)-3,12-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 126672053
4-[(3R,12S)-3,12-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 45358122
4-[(3R,5R,8R,9S,10S,12S,14S)-3,12-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 162523132
(4S)-4-[(3R,5R,8S,9R,10S,12S,13R,14S,17R)-3,12-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 51411346
(4R)-4-[(3S,5S,8S,9R,10S,12R,13S,14R,17S)-3,12-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 124907310

Frequently Asked Questions

What is the IUPAC name of 4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol?
The IUPAC name of 4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol (CID 157321234) is 4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol.
What is the SMILES notation for 4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol?
The canonical SMILES for 4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol is CC(CCC(=O)O)[C@H]1CCC2C3CCC4CC(NC(=O)CCC(COO)N(CCN(CO)CO)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)C3CC(O)[C@@]21C.CO.CO.
What is the InChIKey of 4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol?
The InChIKey is BEEPBOUGEXITOL-ORRUCQRISA-N. The full InChI is InChI=1S/C39H68N4O12.2CH4O/c1-25(4-11-35(48)49)30-8-9-31-29-7-5-26-18-27(12-13-38(26,2)32(29)19-33(46)39(30,31)3)40-34(47)10-6-28(22-55-54)43(17-15-42(23-44)24-45)16-14-41(20-36(50)51)21-37(52)53;2*1-2/h25-33,44-46,54H,4-24H2,1-3H3,(H,40,47)(H,48,49)(H,50,51)(H,52,53);2*2H,1H3/t25?,26?,27?,28?,29?,30-,31?,32?,33?,38+,39-;;/m1../s1.
What are the key properties of 4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol?
4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol has a molecular weight of 849.07 g/mol, XLogP of 1.43, 23 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10S,13R,17R)-3-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(hydroxymethyl)amino]ethyl]amino]-5-hydroperoxypentanoyl]amino]-12-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;methanol is sourced from PubChem (CID 157321234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).