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

C35H46FNO2 — CID 145303998

IUPAC[(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate
SMILESC[C@]12CCC(OC(=O)Nc3ccccc3)CC1CC[C@@H]1C2CC[C@]2(C)C(CCCc3ccc(F)cc3)CCC12
InChIInChI=1S/C35H46FNO2/c1-34-22-20-32-30(31(34)18-14-25(34)8-6-7-24-11-15-27(36)16-12-24)17-13-26-23-29(19-21-35(26,32)2)39-33(38)37-28-9-4-3-5-10-28/h3-5,9-12,15-16,25-26,29-32H,6-8,13-14,17-23H2,1-2H3,(H,37,38)/t25?,26?,29?,30-,31?,32?,34+,35-/m0/s1
InChIKeyIUYNWGDNWYQGEM-YFYVTZEZSA-N
MW531.76 g/mol
LogP9.42
Rot. Bonds6

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

[(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate (PubChem CID 145303998) has the molecular formula C35H46FNO2 and a molecular weight of 531.76 g/mol. Its IUPAC name is [(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate
PubChem CID145303998
Molecular FormulaC35H46FNO2
Molecular Weight531.76 g/mol
Exact Mass531.35
IUPAC Name[(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate
SMILESC[C@]12CCC(OC(=O)Nc3ccccc3)CC1CC[C@@H]1C2CC[C@]2(C)C(CCCc3ccc(F)cc3)CCC12
InChIInChI=1S/C35H46FNO2/c1-34-22-20-32-30(31(34)18-14-25(34)8-6-7-24-11-15-27(36)16-12-24)17-13-26-23-29(19-21-35(26,32)2)39-33(38)37-28-9-4-3-5-10-28/h3-5,9-12,15-16,25-26,29-32H,6-8,13-14,17-23H2,1-2H3,(H,37,38)/t25?,26?,29?,30-,31?,32?,34+,35-/m0/s1
InChIKeyIUYNWGDNWYQGEM-YFYVTZEZSA-N
XLogP9.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate with MolForge

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Related Compounds

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CID 23631461
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CID 23631548
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(naphthalen-1-ylcarbamoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 44479968
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(4-phenylphenyl)carbamoyloxy]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 44479969
Phenyl-thiocarbamic acid O-[17-(1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl] ester
CID 10839788
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl N-phenylcarbamate
CID 127038115
(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 164628742
US10457703, Example 121
CID 122592812
US10457703, Example 197
CID 122593105
US10457703, Example 166
CID 122593117
US10457703, Example 191
CID 122593169
[(3S,5S,8R,9S,10S,13R,14S,17R)-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-3-yl] N-phenylcarbamate
CID 10577554

Frequently Asked Questions

What is the IUPAC name of [(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate?
The IUPAC name of [(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate (CID 145303998) is [(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate.
What is the SMILES notation for [(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate?
The canonical SMILES for [(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate is C[C@]12CCC(OC(=O)Nc3ccccc3)CC1CC[C@@H]1C2CC[C@]2(C)C(CCCc3ccc(F)cc3)CCC12.
What is the InChIKey of [(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate?
The InChIKey is IUYNWGDNWYQGEM-YFYVTZEZSA-N. The full InChI is InChI=1S/C35H46FNO2/c1-34-22-20-32-30(31(34)18-14-25(34)8-6-7-24-11-15-27(36)16-12-24)17-13-26-23-29(19-21-35(26,32)2)39-33(38)37-28-9-4-3-5-10-28/h3-5,9-12,15-16,25-26,29-32H,6-8,13-14,17-23H2,1-2H3,(H,37,38)/t25?,26?,29?,30-,31?,32?,34+,35-/m0/s1.
What are the key properties of [(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate?
[(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate has a molecular weight of 531.76 g/mol, XLogP of 9.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10S,13R)-17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate is sourced from PubChem (CID 145303998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).