(1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene

C34H51N — CID 101278582

IUPAC(1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
SMILESCc1ccc2[nH]c3c(c2c1)C[C@@]1(C)[C@H](CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21)C3
InChIInChI=1S/C34H51N/c1-21(2)8-7-9-23(4)28-13-14-29-25-12-11-24-19-32-27(26-18-22(3)10-15-31(26)35-32)20-34(24,6)30(25)16-17-33(28,29)5/h10,15,18,21,23-25,28-30,35H,7-9,11-14,16-17,19-20H2,1-6H3/t23-,24-,25+,28-,29+,30+,33-,34+/m1/s1
InChIKeyRXZVPRJFMIETQO-IXJJSTDCSA-N
MW473.79 g/mol
LogP9.51
Rot. Bonds5

About (1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene

(1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene (PubChem CID 101278582) has the molecular formula C34H51N and a molecular weight of 473.79 g/mol. Its IUPAC name is (1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene.

Molecular Properties

Compound Name(1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
PubChem CID101278582
Molecular FormulaC34H51N
Molecular Weight473.79 g/mol
Exact Mass473.40
IUPAC Name(1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
SMILESCc1ccc2[nH]c3c(c2c1)C[C@@]1(C)[C@H](CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21)C3
InChIInChI=1S/C34H51N/c1-21(2)8-7-9-23(4)28-13-14-29-25-12-11-24-19-32-27(26-18-22(3)10-15-31(26)35-32)20-34(24,6)30(25)16-17-33(28,29)5/h10,15,18,21,23-25,28-30,35H,7-9,11-14,16-17,19-20H2,1-6H3/t23-,24-,25+,28-,29+,30+,33-,34+/m1/s1
InChIKeyRXZVPRJFMIETQO-IXJJSTDCSA-N
XLogP9.51
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.79
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene with MolForge

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Related Compounds

(1S,2R,5R,6R,9S,10S,13S)-1,5-dimethyl-6-[(2S)-6-methylheptan-2-yl]-20-propan-2-yl-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
CID 11944784
(1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
CID 134909108
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
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
14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene
CID 635737
[(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 45044216
[(3R,5S,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 125034244
[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 21140217
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene?
The IUPAC name of (1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene (CID 101278582) is (1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene.
What is the SMILES notation for (1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene?
The canonical SMILES for (1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene is Cc1ccc2[nH]c3c(c2c1)C[C@@]1(C)[C@H](CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21)C3.
What is the InChIKey of (1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene?
The InChIKey is RXZVPRJFMIETQO-IXJJSTDCSA-N. The full InChI is InChI=1S/C34H51N/c1-21(2)8-7-9-23(4)28-13-14-29-25-12-11-24-19-32-27(26-18-22(3)10-15-31(26)35-32)20-34(24,6)30(25)16-17-33(28,29)5/h10,15,18,21,23-25,28-30,35H,7-9,11-14,16-17,19-20H2,1-6H3/t23-,24-,25+,28-,29+,30+,33-,34+/m1/s1.
What are the key properties of (1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene?
(1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene has a molecular weight of 473.79 g/mol, XLogP of 9.51, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene is sourced from PubChem (CID 101278582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).