(1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one

C31H38O5 — CID 10553090

IUPAC(1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one
SMILESCOC1[C@H]2[C@@H]([C@H]3[C@H]4C(=C[C@H]5[C@@H]4[C@H]4C=C[C@@H]5C4)[C@]4(O)C(OC(C)C)=C(OC(C)C)C(=O)C134)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C31H38O5/c1-13(2)35-26-27(32)30-25(22-17-8-9-18(11-17)23(22)28(30)34-5)24-20(31(30,33)29(26)36-14(3)4)12-19-15-6-7-16(10-15)21(19)24/h6-9,12-19,21-25,28,33H,10-11H2,1-5H3/t15-,16+,17+,18-,19-,21+,22+,23-,24+,25+,28?,30?,31+/m1/s1
InChIKeyGIRWVZLQQAMXFG-YCDKFVOASA-N
MW490.64 g/mol
LogP4.44
Rot. Bonds5

About (1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one

(1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one (PubChem CID 10553090) has the molecular formula C31H38O5 and a molecular weight of 490.64 g/mol. Its IUPAC name is (1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one.

Molecular Properties

Compound Name(1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one
PubChem CID10553090
Molecular FormulaC31H38O5
Molecular Weight490.64 g/mol
Exact Mass490.27
IUPAC Name(1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one
SMILESCOC1[C@H]2[C@@H]([C@H]3[C@H]4C(=C[C@H]5[C@@H]4[C@H]4C=C[C@@H]5C4)[C@]4(O)C(OC(C)C)=C(OC(C)C)C(=O)C134)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C31H38O5/c1-13(2)35-26-27(32)30-25(22-17-8-9-18(11-17)23(22)28(30)34-5)24-20(31(30,33)29(26)36-14(3)4)12-19-15-6-7-16(10-15)21(19)24/h6-9,12-19,21-25,28,33H,10-11H2,1-5H3/t15-,16+,17+,18-,19-,21+,22+,23-,24+,25+,28?,30?,31+/m1/s1
InChIKeyGIRWVZLQQAMXFG-YCDKFVOASA-N
XLogP4.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one?
The IUPAC name of (1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one (CID 10553090) is (1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one.
What is the SMILES notation for (1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one?
The canonical SMILES for (1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one is COC1[C@H]2[C@@H]([C@H]3[C@H]4C(=C[C@H]5[C@@H]4[C@H]4C=C[C@@H]5C4)[C@]4(O)C(OC(C)C)=C(OC(C)C)C(=O)C134)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one?
The InChIKey is GIRWVZLQQAMXFG-YCDKFVOASA-N. The full InChI is InChI=1S/C31H38O5/c1-13(2)35-26-27(32)30-25(22-17-8-9-18(11-17)23(22)28(30)34-5)24-20(31(30,33)29(26)36-14(3)4)12-19-15-6-7-16(10-15)21(19)24/h6-9,12-19,21-25,28,33H,10-11H2,1-5H3/t15-,16+,17+,18-,19-,21+,22+,23-,24+,25+,28?,30?,31+/m1/s1.
What are the key properties of (1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one?
(1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one has a molecular weight of 490.64 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one is sourced from PubChem (CID 10553090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).