(1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid

C30H48O7 — CID 87892525

IUPAC(1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid
SMILESCC1(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3C[C@H]4O[C@]45[C@@H]4C[C@@](C)(C(=O)O)[C@@H](O)[C@@H](O)[C@]4(C)CC[C@@]5(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H48O7/c1-24(2)16-8-9-28(6)17(26(16,4)13-15(31)20(24)32)12-19-30(37-19)18-14-27(5,23(35)36)22(34)21(33)25(18,3)10-11-29(28,30)7/h15-22,31-34H,8-14H2,1-7H3,(H,35,36)/t15-,16+,17-,18-,19-,20+,21-,22+,25-,26+,27-,28-,29+,30-/m1/s1
InChIKeyGWBBAOYJQSJXOZ-ORSKAWBTSA-N
MW520.71 g/mol
LogP3.36
Rot. Bonds1

About (1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid

(1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid (PubChem CID 87892525) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is (1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid
PubChem CID87892525
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Name(1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid
SMILESCC1(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3C[C@H]4O[C@]45[C@@H]4C[C@@](C)(C(=O)O)[C@@H](O)[C@@H](O)[C@]4(C)CC[C@@]5(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H48O7/c1-24(2)16-8-9-28(6)17(26(16,4)13-15(31)20(24)32)12-19-30(37-19)18-14-27(5,23(35)36)22(34)21(33)25(18,3)10-11-29(28,30)7/h15-22,31-34H,8-14H2,1-7H3,(H,35,36)/t15-,16+,17-,18-,19-,20+,21-,22+,25-,26+,27-,28-,29+,30-/m1/s1
InChIKeyGWBBAOYJQSJXOZ-ORSKAWBTSA-N
XLogP3.36
TPSA130.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid with MolForge

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Related Compounds

10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol
CID 59876713
(1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 163076941
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956511
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956516
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956510
(4aR,6aS,6bR,12aR)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 146158569
(4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 91518269
(4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bR)-10,11-dihydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 163081248
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 97041978
(1S,2R,4aS,6aS,6aS,6bR,8aS,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 95224682

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid?
The IUPAC name of (1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid (CID 87892525) is (1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid.
What is the SMILES notation for (1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid?
The canonical SMILES for (1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid is CC1(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3C[C@H]4O[C@]45[C@@H]4C[C@@](C)(C(=O)O)[C@@H](O)[C@@H](O)[C@]4(C)CC[C@@]5(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid?
The InChIKey is GWBBAOYJQSJXOZ-ORSKAWBTSA-N. The full InChI is InChI=1S/C30H48O7/c1-24(2)16-8-9-28(6)17(26(16,4)13-15(31)20(24)32)12-19-30(37-19)18-14-27(5,23(35)36)22(34)21(33)25(18,3)10-11-29(28,30)7/h15-22,31-34H,8-14H2,1-7H3,(H,35,36)/t15-,16+,17-,18-,19-,20+,21-,22+,25-,26+,27-,28-,29+,30-/m1/s1.
What are the key properties of (1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid?
(1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid has a molecular weight of 520.71 g/mol, XLogP of 3.36, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6R,8R,9R,11R,14R,15S,18R,19S,20R,21R,23R)-8,9,19,20-tetrahydroxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylic acid is sourced from PubChem (CID 87892525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).