(1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol

C29H41NO — CID 10669771

IUPAC(1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol
SMILESCC(C)(C)c1ccc2c(c1)C1C[C@H]3[C@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C1=N2
InChIInChI=1S/C29H41NO/c1-27(2,3)17-7-9-25-21(15-17)22-16-24-20-8-6-18-14-19(31)10-12-28(18,4)23(20)11-13-29(24,5)26(22)30-25/h7,9,15,18-20,22-24,31H,6,8,10-14,16H2,1-5H3/t18?,19-,20+,22?,23+,24+,28+,29+/m1/s1
InChIKeySGIKNKXZMBUWLS-ZEQXXAAUSA-N
MW419.65 g/mol
LogP7.17
Rot. Bonds

About (1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol

(1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol (PubChem CID 10669771) has the molecular formula C29H41NO and a molecular weight of 419.65 g/mol. Its IUPAC name is (1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol.

Molecular Properties

Compound Name(1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol
PubChem CID10669771
Molecular FormulaC29H41NO
Molecular Weight419.65 g/mol
Exact Mass419.32
IUPAC Name(1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol
SMILESCC(C)(C)c1ccc2c(c1)C1C[C@H]3[C@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C1=N2
InChIInChI=1S/C29H41NO/c1-27(2,3)17-7-9-25-21(15-17)22-16-24-20-8-6-18-14-19(31)10-12-28(18,4)23(20)11-13-29(24,5)26(22)30-25/h7,9,15,18-20,22-24,31H,6,8,10-14,16H2,1-5H3/t18?,19-,20+,22?,23+,24+,28+,29+/m1/s1
InChIKeySGIKNKXZMBUWLS-ZEQXXAAUSA-N
XLogP7.17
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol 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

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 122190078
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 122190079
(10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate
CID 163585036
(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
CID 42624913
(3S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1-(4-phenyldiazenylphenyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 88002866
17-(4,5-dihydro-3H-1-benzazepin-5-yl)-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
CID 123179492
(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;2-ethylsulfanyl-3,4-dihydroquinoline
CID 143830024
4-[(2-Amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 143837306
5',5',13-trimethyl-11-[3-[(E)-2-(2-methyl-3H-indol-6-yl)ethenyl]phenyl]spiro[2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxane]-17-ol
CID 144124000
(3S,10R,13S)-17-(3H-indol-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144187795
(3S,10R,13S)-17-[(1S)-1-[2-(ethylideneamino)phenyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145601484
(3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659797

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol?
The IUPAC name of (1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol (CID 10669771) is (1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol.
What is the SMILES notation for (1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol?
The canonical SMILES for (1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol is CC(C)(C)c1ccc2c(c1)C1C[C@H]3[C@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C1=N2.
What is the InChIKey of (1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol?
The InChIKey is SGIKNKXZMBUWLS-ZEQXXAAUSA-N. The full InChI is InChI=1S/C29H41NO/c1-27(2,3)17-7-9-25-21(15-17)22-16-24-20-8-6-18-14-19(31)10-12-28(18,4)23(20)11-13-29(24,5)26(22)30-25/h7,9,15,18-20,22-24,31H,6,8,10-14,16H2,1-5H3/t18?,19-,20+,22?,23+,24+,28+,29+/m1/s1.
What are the key properties of (1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol?
(1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol has a molecular weight of 419.65 g/mol, XLogP of 7.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol is sourced from PubChem (CID 10669771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).