(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol

C30H46O10 — CID 155528169

IUPAC(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol
SMILESC=C(C)[C@]12C[C@@H](CO)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1O)[C@H](C)CCCCCCC5O)O2
InChIInChI=1S/C30H46O10/c1-14(2)26-11-17(12-31)29-20-23(26)38-30(39-26,40-29)18(33)10-8-6-5-7-9-15(3)19-16(4)22(34)28(36,21(19)29)25(35)27(13-32)24(20)37-27/h15-25,31-36H,1,5-13H2,2-4H3/t15-,16+,17+,18?,19+,20-,21-,22+,23-,24+,25-,26-,27+,28-,29-,30?/m1/s1
InChIKeyPUJQYFCUKWCEAI-KJHRDWLWSA-N
MW566.69 g/mol
LogP0.60
Rot. Bonds3

About (1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol

(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol (PubChem CID 155528169) has the molecular formula C30H46O10 and a molecular weight of 566.69 g/mol. Its IUPAC name is (1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol.

Molecular Properties

Compound Name(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol
PubChem CID155528169
Molecular FormulaC30H46O10
Molecular Weight566.69 g/mol
Exact Mass566.31
IUPAC Name(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol
SMILESC=C(C)[C@]12C[C@@H](CO)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1O)[C@H](C)CCCCCCC5O)O2
InChIInChI=1S/C30H46O10/c1-14(2)26-11-17(12-31)29-20-23(26)38-30(39-26,40-29)18(33)10-8-6-5-7-9-15(3)19-16(4)22(34)28(36,21(19)29)25(35)27(13-32)24(20)37-27/h15-25,31-36H,1,5-13H2,2-4H3/t15-,16+,17+,18?,19+,20-,21-,22+,23-,24+,25-,26-,27+,28-,29-,30?/m1/s1
InChIKeyPUJQYFCUKWCEAI-KJHRDWLWSA-N
XLogP0.60
TPSA161.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol?
The IUPAC name of (1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol (CID 155528169) is (1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol.
What is the SMILES notation for (1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol?
The canonical SMILES for (1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol is C=C(C)[C@]12C[C@@H](CO)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1O)[C@H](C)CCCCCCC5O)O2.
What is the InChIKey of (1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol?
The InChIKey is PUJQYFCUKWCEAI-KJHRDWLWSA-N. The full InChI is InChI=1S/C30H46O10/c1-14(2)26-11-17(12-31)29-20-23(26)38-30(39-26,40-29)18(33)10-8-6-5-7-9-15(3)19-16(4)22(34)28(36,21(19)29)25(35)27(13-32)24(20)37-27/h15-25,31-36H,1,5-13H2,2-4H3/t15-,16+,17+,18?,19+,20-,21-,22+,23-,24+,25-,26-,27+,28-,29-,30?/m1/s1.
What are the key properties of (1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol?
(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol has a molecular weight of 566.69 g/mol, XLogP of 0.60, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosane-10,11,12,22-tetrol is sourced from PubChem (CID 155528169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).