(2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

C30H46O5 — CID 71488555

IUPAC(2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
SMILESCC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5[C@H](O)C[C@@]4(C)[C@]3(C)C[C@@H](O)C23CC1OC3=O
InChIInChI=1S/C30H46O5/c1-25(2)12-17-16-8-9-19-27(5)11-10-20(32)26(3,4)23(27)18(31)13-29(19,7)28(16,6)14-21(33)30(17)15-22(25)35-24(30)34/h8,17-23,31-33H,9-15H2,1-7H3/t17?,18-,19?,20+,21-,22?,23?,27-,28-,29-,30?/m1/s1
InChIKeyXOYVRWLTBKGHTQ-TXQPJBAXSA-N
MW486.69 g/mol
LogP4.63
Rot. Bonds

About (2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

(2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one (PubChem CID 71488555) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one.

Molecular Properties

Compound Name(2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
PubChem CID71488555
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
SMILESCC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5[C@H](O)C[C@@]4(C)[C@]3(C)C[C@@H](O)C23CC1OC3=O
InChIInChI=1S/C30H46O5/c1-25(2)12-17-16-8-9-19-27(5)11-10-20(32)26(3,4)23(27)18(31)13-29(19,7)28(16,6)14-21(33)30(17)15-22(25)35-24(30)34/h8,17-23,31-33H,9-15H2,1-7H3/t17?,18-,19?,20+,21-,22?,23?,27-,28-,29-,30?/m1/s1
InChIKeyXOYVRWLTBKGHTQ-TXQPJBAXSA-N
XLogP4.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one with MolForge

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Related Compounds

(1R,2R,4S,5R,10S,13R,18S,20S,21S)-2,10-dihydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
CID 11755175
(3S,5S,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,5-diol
CID 90967012
(4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bR)-8,10-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 51892376
(1R,4S,5R,8S,10R,11R,13R,14R,18S,21S)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
CID 163079731
(1S,2R,3R,4S,6S,10S,11R,14S,16S,19R,20S,21R)-2,3,14-trihydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one
CID 162936301
(2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
CID 129317113
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide
CID 163018966
(4aR,6aR,6aR,6bR,8S,8aR,10S,12aR,14bR)-8,10-dihydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
CID 101277266
(1R,2R,4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 10838721
(1R,2R,4aS,6aR,6aS,6bR,8S,8aS,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 124871745
(3S,4aR,5R,6aR,6aS,6bR,10S,12aR,14bS)-3,5,10-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 6451342
N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[[(1R,2R,4S,5R,8R,10S,13S,14R,18S,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]oxan-3-yl]acetamide
CID 162972075

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one?
The IUPAC name of (2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one (CID 71488555) is (2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one.
What is the SMILES notation for (2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one?
The canonical SMILES for (2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one is CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5[C@H](O)C[C@@]4(C)[C@]3(C)C[C@@H](O)C23CC1OC3=O.
What is the InChIKey of (2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one?
The InChIKey is XOYVRWLTBKGHTQ-TXQPJBAXSA-N. The full InChI is InChI=1S/C30H46O5/c1-25(2)12-17-16-8-9-19-27(5)11-10-20(32)26(3,4)23(27)18(31)13-29(19,7)28(16,6)14-21(33)30(17)15-22(25)35-24(30)34/h8,17-23,31-33H,9-15H2,1-7H3/t17?,18-,19?,20+,21-,22?,23?,27-,28-,29-,30?/m1/s1.
What are the key properties of (2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one?
(2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one has a molecular weight of 486.69 g/mol, XLogP of 4.63, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,7R,10S,13R)-2,7,10-trihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one is sourced from PubChem (CID 71488555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).