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

C42H73NO3 — CID 123851406

IUPAC4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCC(=O)O)C1
InChIInChI=1S/C42H73NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(44)43-34-27-29-41(3)33(31-34)22-23-35-37-25-24-36(32(2)21-26-40(45)46)42(37,4)30-28-38(35)41/h12-13,32-38H,5-11,14-31H2,1-4H3,(H,43,44)(H,45,46)/t32?,33?,34-,35?,36+,37?,38?,41-,42+/m0/s1
InChIKeyVIPHDFJJYZNYES-PGRRVASVSA-N
MW640.05 g/mol
LogP11.67
Rot. Bonds20

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

4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-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 123851406) has the molecular formula C42H73NO3 and a molecular weight of 640.05 g/mol. Its IUPAC name is 4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-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-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID123851406
Molecular FormulaC42H73NO3
Molecular Weight640.05 g/mol
Exact Mass639.56
IUPAC Name4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCC(=O)O)C1
InChIInChI=1S/C42H73NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(44)43-34-27-29-41(3)33(31-34)22-23-35-37-25-24-36(32(2)21-26-40(45)46)42(37,4)30-28-38(35)41/h12-13,32-38H,5-11,14-31H2,1-4H3,(H,43,44)(H,45,46)/t32?,33?,34-,35?,36+,37?,38?,41-,42+/m0/s1
InChIKeyVIPHDFJJYZNYES-PGRRVASVSA-N
XLogP11.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.05
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-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-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide
CID 143815748
lithium;4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;ethyl 2-[4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;hydroxide
CID 158465742
ethyl 2-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-ethoxy-2-oxoethyl)amino]acetate
CID 118246062
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(Z)-octadec-9-enoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11534706
6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
CID 91441500
(4R)-4-[(3R,5R,10S,13R)-3-(2-aminopropanoylamino)-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 126640888
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-octadec-9-enoyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 91201395
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-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 53393619
(4R)-4-[(3S,10S,13R)-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 155152908
4-[(3R,5R,9S,10S,13R)-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 70834894
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-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 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-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 6604247

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-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-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 123851406) is 4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-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-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-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-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CCCCCCCCC=CCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCC(=O)O)C1.
What is the InChIKey of 4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-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 VIPHDFJJYZNYES-PGRRVASVSA-N. The full InChI is InChI=1S/C42H73NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(44)43-34-27-29-41(3)33(31-34)22-23-35-37-25-24-36(32(2)21-26-40(45)46)42(37,4)30-28-38(35)41/h12-13,32-38H,5-11,14-31H2,1-4H3,(H,43,44)(H,45,46)/t32?,33?,34-,35?,36+,37?,38?,41-,42+/m0/s1.
What are the key properties of 4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-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 640.05 g/mol, XLogP of 11.67, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-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 123851406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).