(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene

C35H58 — CID 10743294

IUPAC(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
SMILESCC1=CCC2[C@]3(C)CCC4[C@]5(C)CCC6C(C)(C)CCC[C@]6(C)C5CC[C@]4(C)C3CC[C@]2(C)[C@H]1C
InChIInChI=1S/C35H58/c1-23-11-12-26-31(5,24(23)2)19-14-28-33(26,7)21-16-29-34(8)20-13-25-30(3,4)17-10-18-32(25,6)27(34)15-22-35(28,29)9/h11,24-29H,10,12-22H2,1-9H3/t24-,25?,26?,27?,28?,29?,31+,32-,33-,34+,35+/m0/s1
InChIKeyGRGLSZKAJASSLX-HMQOGAFUSA-N
MW478.85 g/mol
LogP10.47
Rot. Bonds

About (1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene

(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene (PubChem CID 10743294) has the molecular formula C35H58 and a molecular weight of 478.85 g/mol. Its IUPAC name is (1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene.

Molecular Properties

Compound Name(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
PubChem CID10743294
Molecular FormulaC35H58
Molecular Weight478.85 g/mol
Exact Mass478.45
IUPAC Name(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
SMILESCC1=CCC2[C@]3(C)CCC4[C@]5(C)CCC6C(C)(C)CCC[C@]6(C)C5CC[C@]4(C)C3CC[C@]2(C)[C@H]1C
InChIInChI=1S/C35H58/c1-23-11-12-26-31(5,24(23)2)19-14-28-33(26,7)21-16-29-34(8)20-13-25-30(3,4)17-10-18-32(25,6)27(34)15-22-35(28,29)9/h11,24-29H,10,12-22H2,1-9H3/t24-,25?,26?,27?,28?,29?,31+,32-,33-,34+,35+/m0/s1
InChIKeyGRGLSZKAJASSLX-HMQOGAFUSA-N
XLogP10.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene with MolForge

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Related Compounds

(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047
(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene
CID 11047648
(2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol
CID 102094780
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane
CID 143713714
3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid
CID 72786897
[(2S)-3-acetyloxy-2-hydroxypropyl] (1R,4aR,4bS,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
CID 101025385
(1R,4aS,4bR,6S,10aR,10bS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-6-ol
CID 102500611
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
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(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one
CID 135067288
(6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 118421468
(4S,9S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene?
The IUPAC name of (1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene (CID 10743294) is (1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene.
What is the SMILES notation for (1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene?
The canonical SMILES for (1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene is CC1=CCC2[C@]3(C)CCC4[C@]5(C)CCC6C(C)(C)CCC[C@]6(C)C5CC[C@]4(C)C3CC[C@]2(C)[C@H]1C.
What is the InChIKey of (1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene?
The InChIKey is GRGLSZKAJASSLX-HMQOGAFUSA-N. The full InChI is InChI=1S/C35H58/c1-23-11-12-26-31(5,24(23)2)19-14-28-33(26,7)21-16-29-34(8)20-13-25-30(3,4)17-10-18-32(25,6)27(34)15-22-35(28,29)9/h11,24-29H,10,12-22H2,1-9H3/t24-,25?,26?,27?,28?,29?,31+,32-,33-,34+,35+/m0/s1.
What are the key properties of (1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene?
(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene has a molecular weight of 478.85 g/mol, XLogP of 10.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene is sourced from PubChem (CID 10743294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).