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

C26H44N4 — CID 174138265

IUPAC5-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
SMILESCCC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4[C@@H](C)Cn4nnnc4C)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C26H44N4/c1-5-6-19-7-9-21-20(15-19)8-10-23-22(21)13-14-26(4)24(11-12-25(23)26)17(2)16-30-18(3)27-28-29-30/h17,19-25H,5-16H2,1-4H3/t17-,19-,20+,21-,22?,23+,24+,25?,26+/m0/s1
InChIKeyWMMLHJJVTSPEAY-KZHBNOEWSA-N
MW412.67 g/mol
LogP6.30
Rot. Bonds5

About 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

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 (PubChem CID 174138265) has the molecular formula C26H44N4 and a molecular weight of 412.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID174138265
Molecular FormulaC26H44N4
Molecular Weight412.67 g/mol
Exact Mass412.36
IUPAC Name5-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
SMILESCCC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4[C@@H](C)Cn4nnnc4C)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C26H44N4/c1-5-6-19-7-9-21-20(15-19)8-10-23-22(21)13-14-26(4)24(11-12-25(23)26)17(2)16-30-18(3)27-28-29-30/h17,19-25H,5-16H2,1-4H3/t17-,19-,20+,21-,22?,23+,24+,25?,26+/m0/s1
InChIKeyWMMLHJJVTSPEAY-KZHBNOEWSA-N
XLogP6.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
(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-[(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-[(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
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)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol
CID 155752544
(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
(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
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
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)-3,13-dimethyl-17-[(2R)-1-(triazol-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 146628576
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118133611

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4[C@@H](C)Cn4nnnc4C)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is WMMLHJJVTSPEAY-KZHBNOEWSA-N. The full InChI is InChI=1S/C26H44N4/c1-5-6-19-7-9-21-20(15-19)8-10-23-22(21)13-14-26(4)24(11-12-25(23)26)17(2)16-30-18(3)27-28-29-30/h17,19-25H,5-16H2,1-4H3/t17-,19-,20+,21-,22?,23+,24+,25?,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.67 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174138265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).