2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

C30H45N3O — CID 160896516

IUPAC2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESCC1(C)CCC2(C)C(CC[C@]3(C)C2CC[C@@]2(C)C3CC[C@@H]2C(O)Cn2nc3ccccc3n2)C1
InChIInChI=1S/C30H45N3O/c1-27(2)16-17-28(3)20(18-27)12-14-30(5)25-11-10-21(29(25,4)15-13-26(28)30)24(34)19-33-31-22-8-6-7-9-23(22)32-33/h6-9,20-21,24-26,34H,10-19H2,1-5H3/t20?,21-,24?,25?,26?,28?,29-,30+/m1/s1
InChIKeySOYFYWZVPIEIKB-QFUIRYGOSA-N
MW463.71 g/mol
LogP6.87
Rot. Bonds3

About 2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 160896516) has the molecular formula C30H45N3O and a molecular weight of 463.71 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
PubChem CID160896516
Molecular FormulaC30H45N3O
Molecular Weight463.71 g/mol
Exact Mass463.36
IUPAC Name2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESCC1(C)CCC2(C)C(CC[C@]3(C)C2CC[C@@]2(C)C3CC[C@@H]2C(O)Cn2nc3ccccc3n2)C1
InChIInChI=1S/C30H45N3O/c1-27(2)16-17-28(3)20(18-27)12-14-30(5)25-11-10-21(29(25,4)15-13-26(28)30)24(34)19-33-31-22-8-6-7-9-23(22)32-33/h6-9,20-21,24-26,34H,10-19H2,1-5H3/t20?,21-,24?,25?,26?,28?,29-,30+/m1/s1
InChIKeySOYFYWZVPIEIKB-QFUIRYGOSA-N
XLogP6.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The IUPAC name of 2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (CID 160896516) is 2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The canonical SMILES for 2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is CC1(C)CCC2(C)C(CC[C@]3(C)C2CC[C@@]2(C)C3CC[C@@H]2C(O)Cn2nc3ccccc3n2)C1.
What is the InChIKey of 2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The InChIKey is SOYFYWZVPIEIKB-QFUIRYGOSA-N. The full InChI is InChI=1S/C30H45N3O/c1-27(2)16-17-28(3)20(18-27)12-14-30(5)25-11-10-21(29(25,4)15-13-26(28)30)24(34)19-33-31-22-8-6-7-9-23(22)32-33/h6-9,20-21,24-26,34H,10-19H2,1-5H3/t20?,21-,24?,25?,26?,28?,29-,30+/m1/s1.
What are the key properties of 2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 463.71 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 160896516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).