(3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one

C31H42O7 — CID 143956524

About (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one

(3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one (PubChem CID 143956524) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one.

Molecular Properties

• Compound Name: (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one
• PubChem CID: 143956524
• Molecular Formula: C31H42O7
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.29
• IUPAC Name: (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one
• SMILES: CC1=C(CO)C(=O)OC([C@@H](C)C2CCC3C4C[C@H]5O[C@]56[C@H](OC(C)O)C=CC(=O)[C@@]65C(C)C45CC[C@@]32C)C1
• InChI: InChI=1S/C31H42O7/c1-15-12-23(37-27(35)19(15)14-32)16(2)20-6-7-21-22-13-26-31(38-26)25(36-18(4)33)9-8-24(34)30(31)17(3)29(22,30)11-10-28(20,21)5/h8-9,16-18,20-23,25-26,32-33H,6-7,10-14H2,1-5H3/t16-,17?,18?,20?,21?,22?,23?,25+,26+,28+,29?,30+,31+/m0/s1
• InChIKey: BVTFEJUDGFSNJD-OMNJGSPJSA-N
• XLogP: 3.72
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one?

The IUPAC name of (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one (CID 143956524) is (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one.

What is the SMILES notation for (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one?

The canonical SMILES for (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one is CC1=C(CO)C(=O)OC([C@@H](C)C2CCC3C4C[C@H]5O[C@]56[C@H](OC(C)O)C=CC(=O)[C@@]65C(C)C45CC[C@@]32C)C1.

What is the InChIKey of (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one?

The InChIKey is BVTFEJUDGFSNJD-OMNJGSPJSA-N. The full InChI is InChI=1S/C31H42O7/c1-15-12-23(37-27(35)19(15)14-32)16(2)20-6-7-21-22-13-26-31(38-26)25(36-18(4)33)9-8-24(34)30(31)17(3)29(22,30)11-10-28(20,21)5/h8-9,16-18,20-23,25-26,32-33H,6-7,10-14H2,1-5H3/t16-,17?,18?,20?,21?,22?,23?,25+,26+,28+,29?,30+,31+/m0/s1.

What are the key properties of (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one?

(3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one has a molecular weight of 526.67 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one is sourced from PubChem (CID 143956524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).