(1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one

C28H44O5 — CID 123621848

IUPAC(1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@]1(O)[C@]23O[C@H]3C(=O)[C@@]2(O)C[C@@H](O)CC[C@]12C
InChIInChI=1S/C28H44O5/c1-16(2)17(3)7-8-18(4)20-9-10-21-24(20,5)13-14-27(32)25(6)12-11-19(29)15-26(25,31)22(30)23-28(21,27)33-23/h7-8,16-21,23,29,31-32H,9-15H2,1-6H3/t17-,18+,19-,20+,21+,23-,24+,25-,26-,27-,28-/m0/s1
InChIKeyNLTLHYBEZAQPBT-HXLNDRRESA-N
MW460.66 g/mol
LogP4.03
Rot. Bonds4

About (1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one

(1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one (PubChem CID 123621848) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is (1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one.

Molecular Properties

Compound Name(1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one
PubChem CID123621848
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name(1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@]1(O)[C@]23O[C@H]3C(=O)[C@@]2(O)C[C@@H](O)CC[C@]12C
InChIInChI=1S/C28H44O5/c1-16(2)17(3)7-8-18(4)20-9-10-21-24(20,5)13-14-27(32)25(6)12-11-19(29)15-26(25,31)22(30)23-28(21,27)33-23/h7-8,16-21,23,29,31-32H,9-15H2,1-6H3/t17-,18+,19-,20+,21+,23-,24+,25-,26-,27-,28-/m0/s1
InChIKeyNLTLHYBEZAQPBT-HXLNDRRESA-N
XLogP4.03
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one with MolForge

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Related Compounds

15-(5,6-dimethylhept-3-en-2-yl)-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one
CID 163111592
(3S,5S,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11293725
15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol
CID 163108160
(2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one
CID 163014060
(1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol
CID 171118639
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-18-oxapentacyclo[13.2.1.01,9.02,6.010,15]octadec-16-en-13-ol
CID 6475766
(5R,6R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 78324980
(1R,2S,5R,6R,9R,10R,13S,15R)-5-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 162977485
(2R,5R,6R,9R,10R,13S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 91056214
(1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 162977491
(1S,2R,5S,6R,9R,10R,13R,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 125032220
(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 14841774

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one?
The IUPAC name of (1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one (CID 123621848) is (1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one.
What is the SMILES notation for (1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one?
The canonical SMILES for (1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one is CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@]1(O)[C@]23O[C@H]3C(=O)[C@@]2(O)C[C@@H](O)CC[C@]12C.
What is the InChIKey of (1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one?
The InChIKey is NLTLHYBEZAQPBT-HXLNDRRESA-N. The full InChI is InChI=1S/C28H44O5/c1-16(2)17(3)7-8-18(4)20-9-10-21-24(20,5)13-14-27(32)25(6)12-11-19(29)15-26(25,31)22(30)23-28(21,27)33-23/h7-8,16-21,23,29,31-32H,9-15H2,1-6H3/t17-,18+,19-,20+,21+,23-,24+,25-,26-,27-,28-/m0/s1.
What are the key properties of (1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one?
(1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one has a molecular weight of 460.66 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one is sourced from PubChem (CID 123621848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).