(1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione

C29H40O11 — CID 162929757

IUPAC(1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione
SMILESC[C@@H](O)[C@H]1/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@@]5(CO)CC[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@@]2(C)[C@@]31CO1
InChIInChI=1S/C29H40O11/c1-16-8-11-35-18(17(2)31)6-4-5-7-21(32)38-19-12-20-29(15-37-29)26(19,3)27(14-36-25(34)22(16)33)9-10-28(13-30)24(40-28)23(27)39-20/h4-7,16-20,22-24,30-31,33H,8-15H2,1-3H3/b6-4-,7-5+/t16-,17+,18+,19+,20+,22+,23+,24-,26-,27+,28+,29+/m0/s1
InChIKeyGYGQMCOYMMNSHJ-BGFJBJITSA-N
MW564.63 g/mol
LogP0.58
Rot. Bonds2

About (1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione

(1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione (PubChem CID 162929757) has the molecular formula C29H40O11 and a molecular weight of 564.63 g/mol. Its IUPAC name is (1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione.

Molecular Properties

Compound Name(1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione
PubChem CID162929757
Molecular FormulaC29H40O11
Molecular Weight564.63 g/mol
Exact Mass564.26
IUPAC Name(1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione
SMILESC[C@@H](O)[C@H]1/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@@]5(CO)CC[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@@]2(C)[C@@]31CO1
InChIInChI=1S/C29H40O11/c1-16-8-11-35-18(17(2)31)6-4-5-7-21(32)38-19-12-20-29(15-37-29)26(19,3)27(14-36-25(34)22(16)33)9-10-28(13-30)24(40-28)23(27)39-20/h4-7,16-20,22-24,30-31,33H,8-15H2,1-3H3/b6-4-,7-5+/t16-,17+,18+,19+,20+,22+,23+,24-,26-,27+,28+,29+/m0/s1
InChIKeyGYGQMCOYMMNSHJ-BGFJBJITSA-N
XLogP0.58
TPSA156.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione?
The IUPAC name of (1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione (CID 162929757) is (1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione.
What is the SMILES notation for (1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione?
The canonical SMILES for (1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione is C[C@@H](O)[C@H]1/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@@]5(CO)CC[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@@]2(C)[C@@]31CO1.
What is the InChIKey of (1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione?
The InChIKey is GYGQMCOYMMNSHJ-BGFJBJITSA-N. The full InChI is InChI=1S/C29H40O11/c1-16-8-11-35-18(17(2)31)6-4-5-7-21(32)38-19-12-20-29(15-37-29)26(19,3)27(14-36-25(34)22(16)33)9-10-28(13-30)24(40-28)23(27)39-20/h4-7,16-20,22-24,30-31,33H,8-15H2,1-3H3/b6-4-,7-5+/t16-,17+,18+,19+,20+,22+,23+,24-,26-,27+,28+,29+/m0/s1.
What are the key properties of (1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione?
(1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione has a molecular weight of 564.63 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione is sourced from PubChem (CID 162929757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).