(2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]

C29H48 — CID 163608486

IUPAC(2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]
SMILESCC(C)CCCCC1CCC2[C@H]3CCC=C4CC5(CC5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H48/c1-21(2)8-5-6-9-22-12-13-25-24-11-7-10-23-20-29(18-19-29)17-16-28(23,4)26(24)14-15-27(22,25)3/h10,21-22,24-26H,5-9,11-20H2,1-4H3/t22?,24-,25?,26?,27-,28+/m1/s1
InChIKeyHDWJUVBHGVLVCQ-AWZLGKKISA-N
MW396.70 g/mol
LogP8.95
Rot. Bonds5

About (2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]

(2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene] (PubChem CID 163608486) has the molecular formula C29H48 and a molecular weight of 396.70 g/mol. Its IUPAC name is (2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene].

Molecular Properties

Compound Name(2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]
PubChem CID163608486
Molecular FormulaC29H48
Molecular Weight396.70 g/mol
Exact Mass396.38
IUPAC Name(2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]
SMILESCC(C)CCCCC1CCC2[C@H]3CCC=C4CC5(CC5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H48/c1-21(2)8-5-6-9-22-12-13-25-24-11-7-10-23-20-29(18-19-29)17-16-28(23,4)26(24)14-15-27(22,25)3/h10,21-22,24-26H,5-9,11-20H2,1-4H3/t22?,24-,25?,26?,27-,28+/m1/s1
InChIKeyHDWJUVBHGVLVCQ-AWZLGKKISA-N
XLogP8.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene] 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

(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
(3S)-3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144759476
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154673167
prop-1-yne;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 168956419
N-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]formamide
CID 144759546
3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
CID 145350760
2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite
CID 144759392
2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 140916966

Frequently Asked Questions

What is the IUPAC name of (2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]?
The IUPAC name of (2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene] (CID 163608486) is (2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene].
What is the SMILES notation for (2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]?
The canonical SMILES for (2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene] is CC(C)CCCCC1CCC2[C@H]3CCC=C4CC5(CC5)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]?
The InChIKey is HDWJUVBHGVLVCQ-AWZLGKKISA-N. The full InChI is InChI=1S/C29H48/c1-21(2)8-5-6-9-22-12-13-25-24-11-7-10-23-20-29(18-19-29)17-16-28(23,4)26(24)14-15-27(22,25)3/h10,21-22,24-26H,5-9,11-20H2,1-4H3/t22?,24-,25?,26?,27-,28+/m1/s1.
What are the key properties of (2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]?
(2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene] has a molecular weight of 396.70 g/mol, XLogP of 8.95, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene] is sourced from PubChem (CID 163608486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).