(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

C30H46O5 — CID 11755175

IUPAC(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
SMILESCC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)[C@@H]6C[C@]5(C(=O)O6)[C@H](O)C[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C30H46O5/c1-25(2)19-9-12-28(5)20(27(19,4)11-10-21(25)32)8-7-17-18-13-26(3,16-31)23-15-30(18,24(34)35-23)22(33)14-29(17,28)6/h7,18-23,31-33H,8-16H2,1-6H3/t18-,19?,20?,21-,22+,23-,26-,27-,28+,29+,30+/m0/s1
InChIKeyJGMFHIWOTSMYOU-ZURGAFRASA-N
MW486.69 g/mol
LogP4.63
Rot. Bonds1

About (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

(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 (PubChem CID 11755175) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11755175
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(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
SMILESCC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)[C@@H]6C[C@]5(C(=O)O6)[C@H](O)C[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C30H46O5/c1-25(2)19-9-12-28(5)20(27(19,4)11-10-21(25)32)8-7-17-18-13-26(3,16-31)23-15-30(18,24(34)35-23)22(33)14-29(17,28)6/h7,18-23,31-33H,8-16H2,1-6H3/t18-,19?,20?,21-,22+,23-,26-,27-,28+,29+,30+/m0/s1
InChIKeyJGMFHIWOTSMYOU-ZURGAFRASA-N
XLogP4.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
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 (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 with MolForge

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Related Compounds

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CID 71488555
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CID 129317113
(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
(4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
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5,10-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
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CID 6453034
(1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)[C@@H]6C[C@]5(C(=O)O6)[C@H](O)C[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is JGMFHIWOTSMYOU-ZURGAFRASA-N. The full InChI is InChI=1S/C30H46O5/c1-25(2)19-9-12-28(5)20(27(19,4)11-10-21(25)32)8-7-17-18-13-26(3,16-31)23-15-30(18,24(34)35-23)22(33)14-29(17,28)6/h7,18-23,31-33H,8-16H2,1-6H3/t18-,19?,20?,21-,22+,23-,26-,27-,28+,29+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.69 g/mol, XLogP of 4.63, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11755175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).