1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole

C25H42N4 — CID 174138295

IUPAC1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole
SMILESCC[C@H]1CC[C@H]2C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)Cn2nnnc2C)C1
InChIInChI=1S/C25H42N4/c1-5-18-6-8-20-19(14-18)7-9-22-21(20)12-13-25(4)23(10-11-24(22)25)16(2)15-29-17(3)26-27-28-29/h16,18-24H,5-15H2,1-4H3/t16-,18+,19?,20+,21?,22-,23-,24?,25-/m1/s1
InChIKeyFWQDOUBQKLXTPI-PFJMLQIUSA-N
MW398.64 g/mol
LogP5.91
Rot. Bonds4

About 1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole

1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole (PubChem CID 174138295) has the molecular formula C25H42N4 and a molecular weight of 398.64 g/mol. Its IUPAC name is 1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole.

Molecular Properties

Compound Name1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole
PubChem CID174138295
Molecular FormulaC25H42N4
Molecular Weight398.64 g/mol
Exact Mass398.34
IUPAC Name1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole
SMILESCC[C@H]1CC[C@H]2C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)Cn2nnnc2C)C1
InChIInChI=1S/C25H42N4/c1-5-18-6-8-20-19(14-18)7-9-22-21(20)12-13-25(4)23(10-11-24(22)25)16(2)15-29-17(3)26-27-28-29/h16,18-24H,5-15H2,1-4H3/t16-,18+,19?,20+,21?,22-,23-,24?,25-/m1/s1
InChIKeyFWQDOUBQKLXTPI-PFJMLQIUSA-N
XLogP5.91
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-1-[(2R)-2-[(3S,5R,8R,10S,13S,17R)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]tetrazole
CID 174138265
1-[(2S)-2-[(3S,5R,8R,10S,13S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
CID 174138178
1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine
CID 155752709
(3R,5S,8R,9R,10S,13S,14S,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146628610
1-(6-ethyl-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol
CID 155751356
1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
CID 146659829
5-[[(1R)-1-[(3S,5R,8R,10S,13S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]pyridine-2-carbonitrile
CID 174138373
2-[(3S,5R,8R,10S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 171643159
2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol
CID 155752619
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-1-yl)ethanone
CID 118548503
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(5-methyltetrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 135165238
(3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[2-(5-methyltetrazol-1-yl)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146628472

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole?
The IUPAC name of 1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole (CID 174138295) is 1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole.
What is the SMILES notation for 1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole?
The canonical SMILES for 1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole is CC[C@H]1CC[C@H]2C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)Cn2nnnc2C)C1.
What is the InChIKey of 1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole?
The InChIKey is FWQDOUBQKLXTPI-PFJMLQIUSA-N. The full InChI is InChI=1S/C25H42N4/c1-5-18-6-8-20-19(14-18)7-9-22-21(20)12-13-25(4)23(10-11-24(22)25)16(2)15-29-17(3)26-27-28-29/h16,18-24H,5-15H2,1-4H3/t16-,18+,19?,20+,21?,22-,23-,24?,25-/m1/s1.
What are the key properties of 1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole?
1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole has a molecular weight of 398.64 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole is sourced from PubChem (CID 174138295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).