[(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate

C31H53NO4 — CID 11944701

IUPAC[(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)N[C@H]1CCC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@H]3C[C@@H](OC(C)=O)[C@]12O
InChIInChI=1S/C31H53NO4/c1-19(2)10-8-11-20(3)24-13-14-25-23-18-28(36-22(5)34)31(35)27(32-21(4)33)12-9-16-30(31,7)26(23)15-17-29(24,25)6/h19-20,23-28,35H,8-18H2,1-7H3,(H,32,33)/t20-,23-,24+,25+,26-,27+,28-,29-,30-,31-/m1/s1
InChIKeyRESGRMUHPJIDRR-MSMIBIFESA-N
MW503.77 g/mol
LogP6.27
Rot. Bonds7

About [(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate

[(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 11944701) has the molecular formula C31H53NO4 and a molecular weight of 503.77 g/mol. Its IUPAC name is [(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

Compound Name[(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
PubChem CID11944701
Molecular FormulaC31H53NO4
Molecular Weight503.77 g/mol
Exact Mass503.40
IUPAC Name[(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)N[C@H]1CCC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@H]3C[C@@H](OC(C)=O)[C@]12O
InChIInChI=1S/C31H53NO4/c1-19(2)10-8-11-20(3)24-13-14-25-23-18-28(36-22(5)34)31(35)27(32-21(4)33)12-9-16-30(31,7)26(23)15-17-29(24,25)6/h19-20,23-28,35H,8-18H2,1-7H3,(H,32,33)/t20-,23-,24+,25+,26-,27+,28-,29-,30-,31-/m1/s1
InChIKeyRESGRMUHPJIDRR-MSMIBIFESA-N
XLogP6.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate with MolForge

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Related Compounds

[(4S,5R,6R,8R,9R,10R,13R,14S,17R)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 11944702
[(3R,5R,6R,8R,9S,10R,13S,14S,17R)-5-hydroxy-6-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030949
[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 3903702
[(3S,4S,5S,6R,8S,9S,10R,13R,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54578329
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54577898
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
CID 11877545
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(5R,10R,13R)-5-bromo-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 171036735
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
The IUPAC name of [(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate (CID 11944701) is [(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate.
What is the SMILES notation for [(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
The canonical SMILES for [(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate is CC(=O)N[C@H]1CCC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@H]3C[C@@H](OC(C)=O)[C@]12O.
What is the InChIKey of [(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
The InChIKey is RESGRMUHPJIDRR-MSMIBIFESA-N. The full InChI is InChI=1S/C31H53NO4/c1-19(2)10-8-11-20(3)24-13-14-25-23-18-28(36-22(5)34)31(35)27(32-21(4)33)12-9-16-30(31,7)26(23)15-17-29(24,25)6/h19-20,23-28,35H,8-18H2,1-7H3,(H,32,33)/t20-,23-,24+,25+,26-,27+,28-,29-,30-,31-/m1/s1.
What are the key properties of [(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
[(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate has a molecular weight of 503.77 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 11944701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).