[(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate

C33H52O5 — CID 162901464

IUPAC[(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2[C@H](O)[C@H](OC=O)[C@]24C[C@@]23CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@H]24)C1(C)C
InChIInChI=1S/C33H52O5/c1-19-9-12-29(6)15-16-32-17-33(32,25(29)20(19)2)27(37-18-34)24(36)26-30(7)13-11-23(38-21(3)35)28(4,5)22(30)10-14-31(26,32)8/h18-20,22-27,36H,9-17H2,1-8H3/t19-,20+,22-,23+,24+,25-,26-,27+,29-,30+,31-,32-,33-/m1/s1
InChIKeyZCCHAKTYCBMAMA-PSXKRCTBSA-N
MW528.77 g/mol
LogP6.55
Rot. Bonds3

About [(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate

[(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate (PubChem CID 162901464) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is [(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate
PubChem CID162901464
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name[(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2[C@H](O)[C@H](OC=O)[C@]24C[C@@]23CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@H]24)C1(C)C
InChIInChI=1S/C33H52O5/c1-19-9-12-29(6)15-16-32-17-33(32,25(29)20(19)2)27(37-18-34)24(36)26-30(7)13-11-23(38-21(3)35)28(4,5)22(30)10-14-31(26,32)8/h18-20,22-27,36H,9-17H2,1-8H3/t19-,20+,22-,23+,24+,25-,26-,27+,29-,30+,31-,32-,33-/m1/s1
InChIKeyZCCHAKTYCBMAMA-PSXKRCTBSA-N
XLogP6.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate with MolForge

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Related Compounds

(13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate
CID 85227875
(14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) acetate
CID 76806424
(13-acetyloxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl) acetate
CID 538876
[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 154790355
[(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162999315
[(3S,4aR,6aS,6bS,8aR,11R,12S,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 90656889
[(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-13-oxo-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl] acetate
CID 22215285
(4,4,6a,6a,8a,11,12,14b-octamethyl-2,3,4a,5,6,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate
CID 162853291
(1S,2R,4aR,6aR,6bR,10R,12aR)-10-acetyloxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
CID 44625307
[(6aR,6bS,8aR,14R,14bS)-14-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 58503117
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 102509764
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 101408354

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate?
The IUPAC name of [(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate (CID 162901464) is [(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate.
What is the SMILES notation for [(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate?
The canonical SMILES for [(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2[C@H](O)[C@H](OC=O)[C@]24C[C@@]23CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@H]24)C1(C)C.
What is the InChIKey of [(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate?
The InChIKey is ZCCHAKTYCBMAMA-PSXKRCTBSA-N. The full InChI is InChI=1S/C33H52O5/c1-19-9-12-29(6)15-16-32-17-33(32,25(29)20(19)2)27(37-18-34)24(36)26-30(7)13-11-23(38-21(3)35)28(4,5)22(30)10-14-31(26,32)8/h18-20,22-27,36H,9-17H2,1-8H3/t19-,20+,22-,23+,24+,25-,26-,27+,29-,30+,31-,32-,33-/m1/s1.
What are the key properties of [(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate?
[(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate has a molecular weight of 528.77 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl] acetate is sourced from PubChem (CID 162901464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).