(1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene

C36H59N — CID 102100356

IUPAC(1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
SMILESCCCc1ncc2c(c1CCC)C[C@@H]1CC[C@H]3[C@H](CC[C@]4(C)C([C@H](C)CCCC(C)C)CC[C@@H]34)[C@@]1(C)C2
InChIInChI=1S/C36H59N/c1-8-11-28-30-21-27-15-16-29-32-18-17-31(25(5)14-10-13-24(3)4)35(32,6)20-19-33(29)36(27,7)22-26(30)23-37-34(28)12-9-2/h23-25,27,29,31-33H,8-22H2,1-7H3/t25-,27+,29-,31?,32+,33+,35-,36+/m1/s1
InChIKeyCDQVYPIUUNLQCW-NRFUKZROSA-N
MW505.88 g/mol
LogP10.02
Rot. Bonds9

About (1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene

(1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene (PubChem CID 102100356) has the molecular formula C36H59N and a molecular weight of 505.88 g/mol. Its IUPAC name is (1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene.

Molecular Properties

Compound Name(1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
PubChem CID102100356
Molecular FormulaC36H59N
Molecular Weight505.88 g/mol
Exact Mass505.46
IUPAC Name(1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
SMILESCCCc1ncc2c(c1CCC)C[C@@H]1CC[C@H]3[C@H](CC[C@]4(C)C([C@H](C)CCCC(C)C)CC[C@@H]34)[C@@]1(C)C2
InChIInChI=1S/C36H59N/c1-8-11-28-30-21-27-15-16-29-32-18-17-31(25(5)14-10-13-24(3)4)35(32,6)20-19-33(29)36(27,7)22-26(30)23-37-34(28)12-9-2/h23-25,27,29,31-33H,8-22H2,1-7H3/t25-,27+,29-,31?,32+,33+,35-,36+/m1/s1
InChIKeyCDQVYPIUUNLQCW-NRFUKZROSA-N
XLogP10.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene 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

1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
CID 634847
14,18-dimethyl-19-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaen-10-amine
CID 635523
(1R,2S,8S,11S,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane-4,6-dione
CID 98520062
1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene
CID 635514
[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methanol
CID 557172
(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene
CID 11800181
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(1S,2S,5R,6R,9S,10R,13S)-17,19-diamino-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),16,18-triene-16,18-dicarbonitrile
CID 11272003
(2R,8R,9S,10S,13R,14S,17R)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 12922210
(2R,5S,8R,9R,10S,13S,14R,17S)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125033714
N,N-diethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 573444

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene?
The IUPAC name of (1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene (CID 102100356) is (1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene.
What is the SMILES notation for (1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene?
The canonical SMILES for (1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene is CCCc1ncc2c(c1CCC)C[C@@H]1CC[C@H]3[C@H](CC[C@]4(C)C([C@H](C)CCCC(C)C)CC[C@@H]34)[C@@]1(C)C2.
What is the InChIKey of (1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene?
The InChIKey is CDQVYPIUUNLQCW-NRFUKZROSA-N. The full InChI is InChI=1S/C36H59N/c1-8-11-28-30-21-27-15-16-29-32-18-17-31(25(5)14-10-13-24(3)4)35(32,6)20-19-33(29)36(27,7)22-26(30)23-37-34(28)12-9-2/h23-25,27,29,31-33H,8-22H2,1-7H3/t25-,27+,29-,31?,32+,33+,35-,36+/m1/s1.
What are the key properties of (1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene?
(1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene has a molecular weight of 505.88 g/mol, XLogP of 10.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene is sourced from PubChem (CID 102100356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).