(1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one

C25H36O6 — CID 163773253

IUPAC(1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one
SMILESCC1=C[C@@H]2[C@@H]3C4C(=C(C)[C@@H]3[C@@]1([C@H](C)O)[C@@H]2C(C)(O)O)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]4(C)O
InChIInChI=1S/C25H36O6/c1-10-9-15-17-18(25(10,13(4)26)21(15)24(6,29)30)12(3)16-19(17)23(5,28)8-7-14-11(2)22(27)31-20(14)16/h9,11,13-15,17-21,26,28-30H,7-8H2,1-6H3/t11-,13-,14-,15+,17-,18-,19?,20-,21-,23-,25+/m0/s1
InChIKeyMIFMMBLBKOVODP-YFFMSNHTSA-N
MW432.56 g/mol
LogP2.16
Rot. Bonds2

About (1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one

(1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one (PubChem CID 163773253) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one.

Molecular Properties

Compound Name(1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one
PubChem CID163773253
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one
SMILESCC1=C[C@@H]2[C@@H]3C4C(=C(C)[C@@H]3[C@@]1([C@H](C)O)[C@@H]2C(C)(O)O)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]4(C)O
InChIInChI=1S/C25H36O6/c1-10-9-15-17-18(25(10,13(4)26)21(15)24(6,29)30)12(3)16-19(17)23(5,28)8-7-14-11(2)22(27)31-20(14)16/h9,11,13-15,17-21,26,28-30H,7-8H2,1-6H3/t11-,13-,14-,15+,17-,18-,19?,20-,21-,23-,25+/m0/s1
InChIKeyMIFMMBLBKOVODP-YFFMSNHTSA-N
XLogP2.16
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one?
The IUPAC name of (1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one (CID 163773253) is (1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one.
What is the SMILES notation for (1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one?
The canonical SMILES for (1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one is CC1=C[C@@H]2[C@@H]3C4C(=C(C)[C@@H]3[C@@]1([C@H](C)O)[C@@H]2C(C)(O)O)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]4(C)O.
What is the InChIKey of (1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one?
The InChIKey is MIFMMBLBKOVODP-YFFMSNHTSA-N. The full InChI is InChI=1S/C25H36O6/c1-10-9-15-17-18(25(10,13(4)26)21(15)24(6,29)30)12(3)16-19(17)23(5,28)8-7-14-11(2)22(27)31-20(14)16/h9,11,13-15,17-21,26,28-30H,7-8H2,1-6H3/t11-,13-,14-,15+,17-,18-,19?,20-,21-,23-,25+/m0/s1.
What are the key properties of (1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one?
(1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one has a molecular weight of 432.56 g/mol, XLogP of 2.16, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7S,8S,11S,14R,15R,18R)-18-(1,1-dihydroxyethyl)-4-hydroxy-15-[(1S)-1-hydroxyethyl]-4,8,13,16-tetramethyl-10-oxapentacyclo[13.2.1.02,14.03,12.07,11]octadeca-12,16-dien-9-one is sourced from PubChem (CID 163773253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).