CID 20801319

C37H59NO9 — CID 20801319

IUPAC—
SMILESCCNC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC5(CCC4(C)C3CC(OC(C)=O)C12C)OOC1(CCC(C)CC1)OO5
InChIInChI=1S/C37H59NO9/c1-8-38-32(41)12-9-23(3)27-10-11-28-33-29(20-31(35(27,28)7)43-25(5)40)34(6)17-18-37(21-26(34)19-30(33)42-24(4)39)46-44-36(45-47-37)15-13-22(2)14-16-36/h22-23,26-31,33H,8-21H2,1-7H3,(H,38,41)
InChIKeyLFYVETSPEPPKAU-UHFFFAOYSA-N
MW661.88 g/mol
LogP6.79
Rot. Bonds7

About CID 20801319

CID 20801319 (PubChem CID 20801319) has the molecular formula C37H59NO9 and a molecular weight of 661.88 g/mol.

Molecular Properties

Compound NameCID 20801319
PubChem CID20801319
Molecular FormulaC37H59NO9
Molecular Weight661.88 g/mol
Exact Mass661.42
IUPAC Name—
SMILESCCNC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC5(CCC4(C)C3CC(OC(C)=O)C12C)OOC1(CCC(C)CC1)OO5
InChIInChI=1S/C37H59NO9/c1-8-38-32(41)12-9-23(3)27-10-11-28-33-29(20-31(35(27,28)7)43-25(5)40)34(6)17-18-37(21-26(34)19-30(33)42-24(4)39)46-44-36(45-47-37)15-13-22(2)14-16-36/h22-23,26-31,33H,8-21H2,1-7H3,(H,38,41)
InChIKeyLFYVETSPEPPKAU-UHFFFAOYSA-N
XLogP6.79
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.88
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 10985072
CID 10985072
CID 23631371
CID 23631371
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-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 124897018
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
methyl (4R)-4-[(3R,5S,7R,8R,9R,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 9499563
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
2-[[(4R)-4-[(3R,5S,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]pentanoyl]amino]ethanesulfonic acid
CID 74539172
methyl 4-(7,12-diacetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 622803
(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
(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-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 101183557
(3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,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]pentanoate
CID 138967138

Frequently Asked Questions

What is the IUPAC name of CID 20801319?
The IUPAC name of CID 20801319 (CID 20801319) is not available.
What is the SMILES notation for CID 20801319?
The canonical SMILES for CID 20801319 is CCNC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC5(CCC4(C)C3CC(OC(C)=O)C12C)OOC1(CCC(C)CC1)OO5.
What is the InChIKey of CID 20801319?
The InChIKey is LFYVETSPEPPKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59NO9/c1-8-38-32(41)12-9-23(3)27-10-11-28-33-29(20-31(35(27,28)7)43-25(5)40)34(6)17-18-37(21-26(34)19-30(33)42-24(4)39)46-44-36(45-47-37)15-13-22(2)14-16-36/h22-23,26-31,33H,8-21H2,1-7H3,(H,38,41).
What are the key properties of CID 20801319?
CID 20801319 has a molecular weight of 661.88 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20801319 is sourced from PubChem (CID 20801319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).