(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

C30H46O6 — CID 162936301

IUPAC(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
SMILESCC1(C)[C@H]2CC[C@]3(C)[C@@H](CC=C4[C@@H]5C[C@@](C)(CO)[C@@H](O)[C@H](O)[C@]56C[C@@H](OC6=O)[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C30H46O6/c1-25(2)18-9-12-28(5)19(27(18,4)11-10-20(25)32)8-7-16-17-13-26(3,15-31)22(33)23(34)30(17)14-21(29(16,28)6)36-24(30)35/h7,17-23,31-34H,8-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,26-,27-,28+,29-,30-/m0/s1
InChIKeyWBRUZQYGCIWBHD-XBRNWFHESA-N
MW502.69 g/mol
LogP3.60
Rot. Bonds1

About (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

(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 (PubChem CID 162936301) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162936301
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name(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
SMILESCC1(C)[C@H]2CC[C@]3(C)[C@@H](CC=C4[C@@H]5C[C@@](C)(CO)[C@@H](O)[C@H](O)[C@]56C[C@@H](OC6=O)[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C30H46O6/c1-25(2)18-9-12-28(5)19(27(18,4)11-10-20(25)32)8-7-16-17-13-26(3,15-31)22(33)23(34)30(17)14-21(29(16,28)6)36-24(30)35/h7,17-23,31-34H,8-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,26-,27-,28+,29-,30-/m0/s1
InChIKeyWBRUZQYGCIWBHD-XBRNWFHESA-N
XLogP3.60
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
CID 14587365
6,10-dihydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
CID 5316813
(3R,6aR,6bS,7R,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-3,7-diol
CID 67927963
(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
(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
CID 163045925
(1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one
CID 129447949
(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 126683483
(3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5317209
(6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 146159149
(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
[(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate
CID 163339362

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H]2CC[C@]3(C)[C@@H](CC=C4[C@@H]5C[C@@](C)(CO)[C@@H](O)[C@H](O)[C@]56C[C@@H](OC6=O)[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is WBRUZQYGCIWBHD-XBRNWFHESA-N. The full InChI is InChI=1S/C30H46O6/c1-25(2)18-9-12-28(5)19(27(18,4)11-10-20(25)32)8-7-16-17-13-26(3,15-31)22(33)23(34)30(17)14-21(29(16,28)6)36-24(30)35/h7,17-23,31-34H,8-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,26-,27-,28+,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 502.69 g/mol, XLogP of 3.60, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162936301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).