(1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione

C29H36O10 — CID 5279322

IUPAC(1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione
SMILESC[C@H]1C[C@@]2(OC1=O)O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@H](C)[C@@H]2[C@@H]15)C[C@@]12OC(=O)C[C@@H]1O[C@](C)(CO)[C@H]2CCC4=C3O
InChIInChI=1S/C29H36O10/c1-13-10-28(37-23(13)34)19-14(2)21(32)24(3)7-8-26-11-27-16(25(4,12-30)35-17(27)9-18(31)36-27)6-5-15(26)22(33)29(38-26,39-28)20(19)24/h13-14,16-17,19-20,30,33H,5-12H2,1-4H3/t13-,14+,16+,17-,19+,20+,24+,25+,26+,27-,28+,29-/m0/s1
InChIKeyLTHLIQFAHGGQPW-YEJHDGNSSA-N
MW544.60 g/mol
LogP2.46
Rot. Bonds1

About (1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione

(1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione (PubChem CID 5279322) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is (1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione.

Molecular Properties

Compound Name(1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione
PubChem CID5279322
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name(1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione
SMILESC[C@H]1C[C@@]2(OC1=O)O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@H](C)[C@@H]2[C@@H]15)C[C@@]12OC(=O)C[C@@H]1O[C@](C)(CO)[C@H]2CCC4=C3O
InChIInChI=1S/C29H36O10/c1-13-10-28(37-23(13)34)19-14(2)21(32)24(3)7-8-26-11-27-16(25(4,12-30)35-17(27)9-18(31)36-27)6-5-15(26)22(33)29(38-26,39-28)20(19)24/h13-14,16-17,19-20,30,33H,5-12H2,1-4H3/t13-,14+,16+,17-,19+,20+,24+,25+,26+,27-,28+,29-/m0/s1
InChIKeyLTHLIQFAHGGQPW-YEJHDGNSSA-N
XLogP2.46
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione?
The IUPAC name of (1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione (CID 5279322) is (1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione.
What is the SMILES notation for (1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione?
The canonical SMILES for (1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione is C[C@H]1C[C@@]2(OC1=O)O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@H](C)[C@@H]2[C@@H]15)C[C@@]12OC(=O)C[C@@H]1O[C@](C)(CO)[C@H]2CCC4=C3O.
What is the InChIKey of (1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione?
The InChIKey is LTHLIQFAHGGQPW-YEJHDGNSSA-N. The full InChI is InChI=1S/C29H36O10/c1-13-10-28(37-23(13)34)19-14(2)21(32)24(3)7-8-26-11-27-16(25(4,12-30)35-17(27)9-18(31)36-27)6-5-15(26)22(33)29(38-26,39-28)20(19)24/h13-14,16-17,19-20,30,33H,5-12H2,1-4H3/t13-,14+,16+,17-,19+,20+,24+,25+,26+,27-,28+,29-/m0/s1.
What are the key properties of (1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione?
(1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione has a molecular weight of 544.60 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3'S,7S,9S,10R,15S,17S,18R,19R,21R,25R)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione is sourced from PubChem (CID 5279322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).