(5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one

C32H36O2 — CID 71132015

IUPAC(5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one
SMILESCCOC1=CCC2(C)C(=C1)C1(CC1)CC1=C2CCC23C(=O)C(c4ccccc4)C[C@]2(C)CC=C13
InChIInChI=1S/C32H36O2/c1-4-34-22-10-14-30(3)25-12-15-32-26(24(25)20-31(16-17-31)27(30)18-22)11-13-29(32,2)19-23(28(32)33)21-8-6-5-7-9-21/h5-11,18,23H,4,12-17,19-20H2,1-3H3/t23?,29-,30?,32?/m0/s1
InChIKeyFNWVKOOIGLFXMQ-VTUPDAIUSA-N
MW452.64 g/mol
LogP7.60
Rot. Bonds3

About (5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one

(5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one (PubChem CID 71132015) has the molecular formula C32H36O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is (5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one.

Molecular Properties

Compound Name(5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one
PubChem CID71132015
Molecular FormulaC32H36O2
Molecular Weight452.64 g/mol
Exact Mass452.27
IUPAC Name(5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one
SMILESCCOC1=CCC2(C)C(=C1)C1(CC1)CC1=C2CCC23C(=O)C(c4ccccc4)C[C@]2(C)CC=C13
InChIInChI=1S/C32H36O2/c1-4-34-22-10-14-30(3)25-12-15-32-26(24(25)20-31(16-17-31)27(30)18-22)11-13-29(32,2)19-23(28(32)33)21-8-6-5-7-9-21/h5-11,18,23H,4,12-17,19-20H2,1-3H3/t23?,29-,30?,32?/m0/s1
InChIKeyFNWVKOOIGLFXMQ-VTUPDAIUSA-N
XLogP7.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one?
The IUPAC name of (5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one (CID 71132015) is (5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one.
What is the SMILES notation for (5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one?
The canonical SMILES for (5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one is CCOC1=CCC2(C)C(=C1)C1(CC1)CC1=C2CCC23C(=O)C(c4ccccc4)C[C@]2(C)CC=C13.
What is the InChIKey of (5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one?
The InChIKey is FNWVKOOIGLFXMQ-VTUPDAIUSA-N. The full InChI is InChI=1S/C32H36O2/c1-4-34-22-10-14-30(3)25-12-15-32-26(24(25)20-31(16-17-31)27(30)18-22)11-13-29(32,2)19-23(28(32)33)21-8-6-5-7-9-21/h5-11,18,23H,4,12-17,19-20H2,1-3H3/t23?,29-,30?,32?/m0/s1.
What are the key properties of (5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one?
(5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one has a molecular weight of 452.64 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S)-16'-ethoxy-5',13'-dimethyl-7'-phenylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,15,17-tetraene]-8'-one is sourced from PubChem (CID 71132015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).