(1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol

C30H50O3 — CID 162817212

IUPAC(1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C34O[C@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC4O)C(C)C
InChIInChI=1S/C30H50O3/c1-18(2)19(3)9-10-20(4)22-11-14-28(8)26(22,6)15-16-29-27(7)13-12-24(31)21(5)23(27)17-25(32)30(28,29)33-29/h18,20-25,31-32H,3,9-17H2,1-2,4-8H3/t20-,21+,22-,23?,24+,25?,26-,27+,28-,29-,30?/m1/s1
InChIKeyGFDDRRFCCFHKFF-WTFCDEIUSA-N
MW458.73 g/mol
LogP6.52
Rot. Bonds5

About (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol

(1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol (PubChem CID 162817212) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol.

Molecular Properties

Compound Name(1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol
PubChem CID162817212
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C34O[C@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC4O)C(C)C
InChIInChI=1S/C30H50O3/c1-18(2)19(3)9-10-20(4)22-11-14-28(8)26(22,6)15-16-29-27(7)13-12-24(31)21(5)23(27)17-25(32)30(28,29)33-29/h18,20-25,31-32H,3,9-17H2,1-2,4-8H3/t20-,21+,22-,23?,24+,25?,26-,27+,28-,29-,30?/m1/s1
InChIKeyGFDDRRFCCFHKFF-WTFCDEIUSA-N
XLogP6.52
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol with MolForge

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Related Compounds

(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 5283649
1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol
CID 118894613
(3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 5316248
(1S,3R,6S,7S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,7,9-triol
CID 10718174
(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2S)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 12760137
(1S,3S,6S,12S,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 59297121
4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 85276874
4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130355001
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157009909
(1S,3S,4S,6S,7S,8R,10S,11S,12S,15R,16R)-4,6,10-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 10720258
15-(5,6-dimethylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 131751460
7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol
CID 77179546

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol?
The IUPAC name of (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol (CID 162817212) is (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol.
What is the SMILES notation for (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol?
The canonical SMILES for (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol is C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C34O[C@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC4O)C(C)C.
What is the InChIKey of (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol?
The InChIKey is GFDDRRFCCFHKFF-WTFCDEIUSA-N. The full InChI is InChI=1S/C30H50O3/c1-18(2)19(3)9-10-20(4)22-11-14-28(8)26(22,6)15-16-29-27(7)13-12-24(31)21(5)23(27)17-25(32)30(28,29)33-29/h18,20-25,31-32H,3,9-17H2,1-2,4-8H3/t20-,21+,22-,23?,24+,25?,26-,27+,28-,29-,30?/m1/s1.
What are the key properties of (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol?
(1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol has a molecular weight of 458.73 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol is sourced from PubChem (CID 162817212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).