(1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol

C28H46O — CID 101119614

IUPAC(1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1CC[C@H]3CCC=C/C3=C/C[C@]12O
InChIInChI=1S/C28H46O/c1-20(2)8-7-9-21(3)25-14-15-26-27(25,4)18-17-24-13-12-22-10-5-6-11-23(22)16-19-28(24,26)29/h6,11,16,20-22,24-26,29H,5,7-10,12-15,17-19H2,1-4H3/b23-16-/t21-,22-,24-,25-,26-,27-,28+/m1/s1
InChIKeyLDPUNRSUUBGPRJ-FPFZTNRJSA-N
MW398.68 g/mol
LogP7.70
Rot. Bonds5

About (1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol

(1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol (PubChem CID 101119614) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is (1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol.

Molecular Properties

Compound Name(1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol
PubChem CID101119614
Molecular FormulaC28H46O
Molecular Weight398.68 g/mol
Exact Mass398.35
IUPAC Name(1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1CC[C@H]3CCC=C/C3=C/C[C@]12O
InChIInChI=1S/C28H46O/c1-20(2)8-7-9-21(3)25-14-15-26-27(25,4)18-17-24-13-12-22-10-5-6-11-23(22)16-19-28(24,26)29/h6,11,16,20-22,24-26,29H,5,7-10,12-15,17-19H2,1-4H3/b23-16-/t21-,22-,24-,25-,26-,27-,28+/m1/s1
InChIKeyLDPUNRSUUBGPRJ-FPFZTNRJSA-N
XLogP7.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol with MolForge

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Related Compounds

(1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol
CID 11530594
(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 126760840
(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
CID 99571098
(1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene
CID 11566075
(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol
CID 125031526
(6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol
CID 102323249
(6R,7R,11S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol
CID 91217901
(5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 10502684
[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 88887236
(3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230574
(3R,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3-pentyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 176556647
[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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol?
The IUPAC name of (1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol (CID 101119614) is (1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol.
What is the SMILES notation for (1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol?
The canonical SMILES for (1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1CC[C@H]3CCC=C/C3=C/C[C@]12O.
What is the InChIKey of (1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol?
The InChIKey is LDPUNRSUUBGPRJ-FPFZTNRJSA-N. The full InChI is InChI=1S/C28H46O/c1-20(2)8-7-9-21(3)25-14-15-26-27(25,4)18-17-24-13-12-22-10-5-6-11-23(22)16-19-28(24,26)29/h6,11,16,20-22,24-26,29H,5,7-10,12-15,17-19H2,1-4H3/b23-16-/t21-,22-,24-,25-,26-,27-,28+/m1/s1.
What are the key properties of (1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol?
(1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol has a molecular weight of 398.68 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol is sourced from PubChem (CID 101119614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).