(4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide

C29H53NO5S — CID 145092533

IUPAC(4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide
SMILESCC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCCC([C@H](C)CCC(=O)NS(=O)(=O)C(C)C)CCC(C)[C@@H]2[C@@H]1O
InChIInChI=1S/C29H53NO5S/c1-7-23-25-17-22(31)15-16-29(25,6)24-10-8-9-21(13-11-20(5)27(24)28(23)33)19(4)12-14-26(32)30-36(34,35)18(2)3/h18-25,27-28,31,33H,7-17H2,1-6H3,(H,30,32)/t19-,20?,21?,22-,23-,24+,25?,27+,28-,29?/m1/s1
InChIKeyINOQNQJGRPSFMD-JLQSPXPJSA-N
MW527.81 g/mol
LogP5.27
Rot. Bonds7

About (4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide

(4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide (PubChem CID 145092533) has the molecular formula C29H53NO5S and a molecular weight of 527.81 g/mol. Its IUPAC name is (4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide
PubChem CID145092533
Molecular FormulaC29H53NO5S
Molecular Weight527.81 g/mol
Exact Mass527.36
IUPAC Name(4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide
SMILESCC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCCC([C@H](C)CCC(=O)NS(=O)(=O)C(C)C)CCC(C)[C@@H]2[C@@H]1O
InChIInChI=1S/C29H53NO5S/c1-7-23-25-17-22(31)15-16-29(25,6)24-10-8-9-21(13-11-20(5)27(24)28(23)33)19(4)12-14-26(32)30-36(34,35)18(2)3/h18-25,27-28,31,33H,7-17H2,1-6H3,(H,30,32)/t19-,20?,21?,22-,23-,24+,25?,27+,28-,29?/m1/s1
InChIKeyINOQNQJGRPSFMD-JLQSPXPJSA-N
XLogP5.27
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.81
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide with MolForge

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Related Compounds

(4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid
CID 130380273
sodium 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]pentanoyl]amino]ethanesulfonate
CID 139024277
2-[4-(6-ethyl-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)pentanoylamino]ethanesulfonic acid
CID 139600563
2-[4-(6-ethyl-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)pentanoylamino]-2-methylpropane-1-sulfonic acid
CID 172517882
cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]pentanoyl]amino]cyclohexane-1-sulfonic acid
CID 172517772
(4R)-4-[(3R,5S,6R,7R,9S,10S,13R,14S)-6-ethyl-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 155982224
(5R)-5-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]hexan-2-one
CID 134214576
(4R)-4-[(3R,5S,6S,7S,10S,13R)-6-ethyl-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 164776649
(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-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 121428866
(5R)-5-[(3R,5S,6R,7S,10S,13R)-6-ethyl-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]hexan-2-one
CID 160977220
(4R)-4-[(3R,6R,7R,9S,10S,13R,17R)-6-ethyl-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 129126625
(4R)-4-[(3R,6R,10S,13R)-6-ethyl-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 130449914

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide?
The IUPAC name of (4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide (CID 145092533) is (4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide.
What is the SMILES notation for (4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide?
The canonical SMILES for (4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide is CC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCCC([C@H](C)CCC(=O)NS(=O)(=O)C(C)C)CCC(C)[C@@H]2[C@@H]1O.
What is the InChIKey of (4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide?
The InChIKey is INOQNQJGRPSFMD-JLQSPXPJSA-N. The full InChI is InChI=1S/C29H53NO5S/c1-7-23-25-17-22(31)15-16-29(25,6)24-10-8-9-21(13-11-20(5)27(24)28(23)33)19(4)12-14-26(32)30-36(34,35)18(2)3/h18-25,27-28,31,33H,7-17H2,1-6H3,(H,30,32)/t19-,20?,21?,22-,23-,24+,25?,27+,28-,29?/m1/s1.
What are the key properties of (4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide?
(4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide has a molecular weight of 527.81 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide is sourced from PubChem (CID 145092533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).