(1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid

C30H44O5 — CID 25028810

IUPAC(1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid
SMILESCC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)[C@@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C30H44O5/c1-25(2)19-8-9-29(6)21(30(19,7)22(32)20-23(25)35-20)18(31)14-16-17-15-27(4,24(33)34)11-10-26(17,3)12-13-28(16,29)5/h14,17,19-23,32H,8-13,15H2,1-7H3,(H,33,34)/t17?,19?,20-,21?,22+,23-,26-,27+,28-,29-,30+/m1/s1
InChIKeyDUVJRGZOEIKAEO-VQXWODOYSA-N
MW484.68 g/mol
LogP5.40
Rot. Bonds1

About (1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid

(1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid (PubChem CID 25028810) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid
PubChem CID25028810
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid
SMILESCC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)[C@@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C30H44O5/c1-25(2)19-8-9-29(6)21(30(19,7)22(32)20-23(25)35-20)18(31)14-16-17-15-27(4,24(33)34)11-10-26(17,3)12-13-28(16,29)5/h14,17,19-23,32H,8-13,15H2,1-7H3,(H,33,34)/t17?,19?,20-,21?,22+,23-,26-,27+,28-,29-,30+/m1/s1
InChIKeyDUVJRGZOEIKAEO-VQXWODOYSA-N
XLogP5.40
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 23426892
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 97182165
(2R,4aR,6aS,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 53393510
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
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(2R,4aR,6aS,6aR,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 170851295
(2S,4aS,6aR,6aS,6bS,8aR,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 124721092
(2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid
CID 18639639
benzyl (1R,2S,5S,8S,15S,16S,18R,19R)-19-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate
CID 86301157
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 52947144
(2S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 15756427

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid?
The IUPAC name of (1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid (CID 25028810) is (1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid?
The canonical SMILES for (1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid is CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)[C@@H](O)[C@H]2O[C@H]21.
What is the InChIKey of (1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid?
The InChIKey is DUVJRGZOEIKAEO-VQXWODOYSA-N. The full InChI is InChI=1S/C30H44O5/c1-25(2)19-8-9-29(6)21(30(19,7)22(32)20-23(25)35-20)18(31)14-16-17-15-27(4,24(33)34)11-10-26(17,3)12-13-28(16,29)5/h14,17,19-23,32H,8-13,15H2,1-7H3,(H,33,34)/t17?,19?,20-,21?,22+,23-,26-,27+,28-,29-,30+/m1/s1.
What are the key properties of (1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid?
(1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid has a molecular weight of 484.68 g/mol, XLogP of 5.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,8S,15S,16R,17R,19S)-16-hydroxy-1,2,5,8,15,20,20-heptamethyl-13-oxo-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-8-carboxylic acid is sourced from PubChem (CID 25028810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).