(1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

C30H35NO6 — CID 118177735

IUPAC(1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1noc2ccccc12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H35NO6/c1-15-13-29-16(2)11-20-22(27(20,3)4)19(23(29)32)12-17-14-34-28(5,6)36-25(17)30(29,33)24(15)35-26-18-9-7-8-10-21(18)37-31-26/h7-10,12-13,16,19-20,22,24-25,33H,11,14H2,1-6H3/t16-,19+,20-,22+,24+,25-,29+,30-/m1/s1
InChIKeyLEUNWSOFHVCTCF-CNNOXSEQSA-N
MW505.61 g/mol
LogP4.84
Rot. Bonds2

About (1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

(1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (PubChem CID 118177735) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is (1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.

Molecular Properties

Compound Name(1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
PubChem CID118177735
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name(1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1noc2ccccc12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H35NO6/c1-15-13-29-16(2)11-20-22(27(20,3)4)19(23(29)32)12-17-14-34-28(5,6)36-25(17)30(29,33)24(15)35-26-18-9-7-8-10-21(18)37-31-26/h7-10,12-13,16,19-20,22,24-25,33H,11,14H2,1-6H3/t16-,19+,20-,22+,24+,25-,29+,30-/m1/s1
InChIKeyLEUNWSOFHVCTCF-CNNOXSEQSA-N
XLogP4.84
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The IUPAC name of (1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (CID 118177735) is (1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.
What is the SMILES notation for (1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The canonical SMILES for (1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1noc2ccccc12)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The InChIKey is LEUNWSOFHVCTCF-CNNOXSEQSA-N. The full InChI is InChI=1S/C30H35NO6/c1-15-13-29-16(2)11-20-22(27(20,3)4)19(23(29)32)12-17-14-34-28(5,6)36-25(17)30(29,33)24(15)35-26-18-9-7-8-10-21(18)37-31-26/h7-10,12-13,16,19-20,22,24-25,33H,11,14H2,1-6H3/t16-,19+,20-,22+,24+,25-,29+,30-/m1/s1.
What are the key properties of (1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
(1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one has a molecular weight of 505.61 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is sourced from PubChem (CID 118177735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).