1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea

C33H37F5N2O3 — CID 50898673

IUPAC1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H37F5N2O3/c1-19(2)40-29(42)39-16-4-5-20-6-8-21(9-7-20)26-18-30(3)27(14-15-31(30,43)32(34,35)33(36,37)38)25-12-10-22-17-23(41)11-13-24(22)28(25)26/h6-9,17,19,25-27,43H,10-16,18H2,1-3H3,(H2,39,40,42)/t25?,26-,27?,30+,31+/m1/s1
InChIKeyVDLQZXHSXVQSAO-QWCDFDCRSA-N
MW604.66 g/mol
LogP6.57
Rot. Bonds4

About 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea

1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea (PubChem CID 50898673) has the molecular formula C33H37F5N2O3 and a molecular weight of 604.66 g/mol. Its IUPAC name is 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea
PubChem CID50898673
Molecular FormulaC33H37F5N2O3
Molecular Weight604.66 g/mol
Exact Mass604.27
IUPAC Name1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H37F5N2O3/c1-19(2)40-29(42)39-16-4-5-20-6-8-21(9-7-20)26-18-30(3)27(14-15-31(30,43)32(34,35)33(36,37)38)25-12-10-22-17-23(41)11-13-24(22)28(25)26/h6-9,17,19,25-27,43H,10-16,18H2,1-3H3,(H2,39,40,42)/t25?,26-,27?,30+,31+/m1/s1
InChIKeyVDLQZXHSXVQSAO-QWCDFDCRSA-N
XLogP6.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea (CID 50898673) is 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea is CC(C)NC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea?
The InChIKey is VDLQZXHSXVQSAO-QWCDFDCRSA-N. The full InChI is InChI=1S/C33H37F5N2O3/c1-19(2)40-29(42)39-16-4-5-20-6-8-21(9-7-20)26-18-30(3)27(14-15-31(30,43)32(34,35)33(36,37)38)25-12-10-22-17-23(41)11-13-24(22)28(25)26/h6-9,17,19,25-27,43H,10-16,18H2,1-3H3,(H2,39,40,42)/t25?,26-,27?,30+,31+/m1/s1.
What are the key properties of 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea?
1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea has a molecular weight of 604.66 g/mol, XLogP of 6.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-propan-2-ylurea is sourced from PubChem (CID 50898673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).