(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one

C30H44O8 — CID 121265825

IUPAC(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one
SMILESC=C(C)[C@@H]1CC[C@H]2[C@@]34COC5(OC(C)(C)O[C@H]1[C@@]25C(C)=O)C(O)[C@@H]3C(C)(C)C[C@]1(CC[C@@H](OCC)O1)C4=O
InChIInChI=1S/C30H44O8/c1-9-34-20-12-13-27(36-20)14-25(5,6)21-22(32)30-29(17(4)31)19(28(21,15-35-30)24(27)33)11-10-18(16(2)3)23(29)37-26(7,8)38-30/h18-23,32H,2,9-15H2,1,3-8H3/t18-,19-,20-,21+,22?,23+,27+,28-,29+,30?/m0/s1
InChIKeyFWLDQJZHDGMJJW-WNYLGLNNSA-N
MW532.67 g/mol
LogP3.93
Rot. Bonds4

About (1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one

(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one (PubChem CID 121265825) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is (1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one.

Molecular Properties

Compound Name(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one
PubChem CID121265825
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one
SMILESC=C(C)[C@@H]1CC[C@H]2[C@@]34COC5(OC(C)(C)O[C@H]1[C@@]25C(C)=O)C(O)[C@@H]3C(C)(C)C[C@]1(CC[C@@H](OCC)O1)C4=O
InChIInChI=1S/C30H44O8/c1-9-34-20-12-13-27(36-20)14-25(5,6)21-22(32)30-29(17(4)31)19(28(21,15-35-30)24(27)33)11-10-18(16(2)3)23(29)37-26(7,8)38-30/h18-23,32H,2,9-15H2,1,3-8H3/t18-,19-,20-,21+,22?,23+,27+,28-,29+,30?/m0/s1
InChIKeyFWLDQJZHDGMJJW-WNYLGLNNSA-N
XLogP3.93
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one?
The IUPAC name of (1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one (CID 121265825) is (1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one.
What is the SMILES notation for (1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one?
The canonical SMILES for (1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one is C=C(C)[C@@H]1CC[C@H]2[C@@]34COC5(OC(C)(C)O[C@H]1[C@@]25C(C)=O)C(O)[C@@H]3C(C)(C)C[C@]1(CC[C@@H](OCC)O1)C4=O.
What is the InChIKey of (1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one?
The InChIKey is FWLDQJZHDGMJJW-WNYLGLNNSA-N. The full InChI is InChI=1S/C30H44O8/c1-9-34-20-12-13-27(36-20)14-25(5,6)21-22(32)30-29(17(4)31)19(28(21,15-35-30)24(27)33)11-10-18(16(2)3)23(29)37-26(7,8)38-30/h18-23,32H,2,9-15H2,1,3-8H3/t18-,19-,20-,21+,22?,23+,27+,28-,29+,30?/m0/s1.
What are the key properties of (1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one?
(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one has a molecular weight of 532.67 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one is sourced from PubChem (CID 121265825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).