(7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

C28H46O5 — CID 23425360

IUPAC(7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
SMILESCC(C1CC(C(C)(C)O)C(O)O1)C1CCC2C3C[C@H]4O[C@]45CC(O)CCC5(C)C3CCC12C
InChIInChI=1S/C28H46O5/c1-15(22-13-21(24(30)32-22)25(2,3)31)18-6-7-19-17-12-23-28(33-23)14-16(29)8-11-27(28,5)20(17)9-10-26(18,19)4/h15-24,29-31H,6-14H2,1-5H3/t15?,16?,17?,18?,19?,20?,21?,22?,23-,24?,26?,27?,28-/m1/s1
InChIKeyUNVGXHHHKPOJML-WKLSSPPVSA-N
MW462.67 g/mol
LogP4.27
Rot. Bonds3

About (7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

(7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (PubChem CID 23425360) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is (7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.

Molecular Properties

Compound Name(7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
PubChem CID23425360
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name(7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
SMILESCC(C1CC(C(C)(C)O)C(O)O1)C1CCC2C3C[C@H]4O[C@]45CC(O)CCC5(C)C3CCC12C
InChIInChI=1S/C28H46O5/c1-15(22-13-21(24(30)32-22)25(2,3)31)18-6-7-19-17-12-23-28(33-23)14-16(29)8-11-27(28,5)20(17)9-10-26(18,19)4/h15-24,29-31H,6-14H2,1-5H3/t15?,16?,17?,18?,19?,20?,21?,22?,23-,24?,26?,27?,28-/m1/s1
InChIKeyUNVGXHHHKPOJML-WKLSSPPVSA-N
XLogP4.27
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol 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

(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10549741
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303
(2R,16R)-2,16-dimethyl-15-[(2S)-1-[(2R)-oxiran-2-yl]propan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 59962593
(1S,2R,5S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 6453234
(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 167674349
2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 76729873
(2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 178022314
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol;piperidine
CID 131715040
(1S,2R,5R,7S,9S,11S,12S,15S,16S)-2,16-dimethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-ol
CID 99576205
(2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 59910101
(1S,2R,5R,7R,9S,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
CID 99600503

Frequently Asked Questions

What is the IUPAC name of (7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The IUPAC name of (7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (CID 23425360) is (7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.
What is the SMILES notation for (7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The canonical SMILES for (7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is CC(C1CC(C(C)(C)O)C(O)O1)C1CCC2C3C[C@H]4O[C@]45CC(O)CCC5(C)C3CCC12C.
What is the InChIKey of (7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The InChIKey is UNVGXHHHKPOJML-WKLSSPPVSA-N. The full InChI is InChI=1S/C28H46O5/c1-15(22-13-21(24(30)32-22)25(2,3)31)18-6-7-19-17-12-23-28(33-23)14-16(29)8-11-27(28,5)20(17)9-10-26(18,19)4/h15-24,29-31H,6-14H2,1-5H3/t15?,16?,17?,18?,19?,20?,21?,22?,23-,24?,26?,27?,28-/m1/s1.
What are the key properties of (7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
(7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol has a molecular weight of 462.67 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is sourced from PubChem (CID 23425360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).