(1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one

C25H38O3 — CID 155512966

IUPAC(1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one
SMILESCC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@H]3CC[C@]4(C)O[C@@H]4C(=O)[C@]3(C)[C@@H](O)C[C@H]12
InChIInChI=1S/C25H38O3/c1-14(2)15-7-10-22(3)16(15)8-11-23(4)17-9-12-24(5)21(28-24)20(27)25(17,6)19(26)13-18(22)23/h8,14-15,17-19,21,26H,7,9-13H2,1-6H3/t15-,17+,18-,19-,21+,22+,23+,24-,25-/m0/s1
InChIKeyNBCQVKIRQRHUQA-SOLHABFMSA-N
MW386.58 g/mol
LogP4.92
Rot. Bonds1

About (1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one

(1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one (PubChem CID 155512966) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one.

Molecular Properties

Compound Name(1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one
PubChem CID155512966
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one
SMILESCC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@H]3CC[C@]4(C)O[C@@H]4C(=O)[C@]3(C)[C@@H](O)C[C@H]12
InChIInChI=1S/C25H38O3/c1-14(2)15-7-10-22(3)16(15)8-11-23(4)17-9-12-24(5)21(28-24)20(27)25(17,6)19(26)13-18(22)23/h8,14-15,17-19,21,26H,7,9-13H2,1-6H3/t15-,17+,18-,19-,21+,22+,23+,24-,25-/m0/s1
InChIKeyNBCQVKIRQRHUQA-SOLHABFMSA-N
XLogP4.92
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
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 (1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one?
The IUPAC name of (1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one (CID 155512966) is (1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one.
What is the SMILES notation for (1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one?
The canonical SMILES for (1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one is CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@H]3CC[C@]4(C)O[C@@H]4C(=O)[C@]3(C)[C@@H](O)C[C@H]12.
What is the InChIKey of (1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one?
The InChIKey is NBCQVKIRQRHUQA-SOLHABFMSA-N. The full InChI is InChI=1S/C25H38O3/c1-14(2)15-7-10-22(3)16(15)8-11-23(4)17-9-12-24(5)21(28-24)20(27)25(17,6)19(26)13-18(22)23/h8,14-15,17-19,21,26H,7,9-13H2,1-6H3/t15-,17+,18-,19-,21+,22+,23+,24-,25-/m0/s1.
What are the key properties of (1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one?
(1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one has a molecular weight of 386.58 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7S,9S,10S,12R,13S,16S)-10-hydroxy-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-en-8-one is sourced from PubChem (CID 155512966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).