(1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one

C36H54O5 — CID 162847585

IUPAC(1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
SMILESCC1(C)C[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@@]3(O)C=C[C@H]4CCC[C@@]4(C1)[C@@]23CO
InChIInChI=1S/C36H54O5/c1-29(2)17-24-23-16-25(39)28-30(3)13-11-27(40)31(4,20-37)26(30)10-14-32(28,5)33(23,6)19-35(41)15-9-22-8-7-12-34(22,18-29)36(24,35)21-38/h9,15-16,22,24,26-28,37-38,40-41H,7-8,10-14,17-21H2,1-6H3/t22-,24-,26+,27+,28-,30+,31+,32-,33-,34+,35+,36-/m1/s1
InChIKeyNJJWSWXMXJWJDO-JBHCSICOSA-N
MW566.82 g/mol
LogP5.60
Rot. Bonds2

About (1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one

(1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one (PubChem CID 162847585) has the molecular formula C36H54O5 and a molecular weight of 566.82 g/mol. Its IUPAC name is (1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one.

Molecular Properties

Compound Name(1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
PubChem CID162847585
Molecular FormulaC36H54O5
Molecular Weight566.82 g/mol
Exact Mass566.40
IUPAC Name(1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
SMILESCC1(C)C[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@@]3(O)C=C[C@H]4CCC[C@@]4(C1)[C@@]23CO
InChIInChI=1S/C36H54O5/c1-29(2)17-24-23-16-25(39)28-30(3)13-11-27(40)31(4,20-37)26(30)10-14-32(28,5)33(23,6)19-35(41)15-9-22-8-7-12-34(22,18-29)36(24,35)21-38/h9,15-16,22,24,26-28,37-38,40-41H,7-8,10-14,17-21H2,1-6H3/t22-,24-,26+,27+,28-,30+,31+,32-,33-,34+,35+,36-/m1/s1
InChIKeyNJJWSWXMXJWJDO-JBHCSICOSA-N
XLogP5.60
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one with MolForge

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Related Compounds

(1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
CID 162829998
(1R,2R,5S,6R,9R,10S,11S,14S,15R,19S,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
CID 165342471
11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
CID 131751691
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 163048473
(4aR,6aS,6bR,12aS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 146158774
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 174159119
9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one
CID 162832967
(3S,6aR,6bS,8aR,12aS,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 69024746
(3R,4R,4aR,6aR,6bS,8aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 44545003
(4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(2-hydroxyacetyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 159548915
(1R,2S,4R,7S,11S,12R,13S,18R,20R,24R,25S,28S,29S,30S)-29-[(1S)-1,2-dihydroxyethyl]-4,13,28-trihydroxy-2,18,29-trimethylnonacyclo[23.7.4.111,18.01,24.02,21.04,12.07,11.012,20.025,30]heptatriaconta-5,21-dien-14-yn-23-one
CID 163099148
(1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
CID 162987256

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one?
The IUPAC name of (1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one (CID 162847585) is (1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one.
What is the SMILES notation for (1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one?
The canonical SMILES for (1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one is CC1(C)C[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@@]3(O)C=C[C@H]4CCC[C@@]4(C1)[C@@]23CO.
What is the InChIKey of (1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one?
The InChIKey is NJJWSWXMXJWJDO-JBHCSICOSA-N. The full InChI is InChI=1S/C36H54O5/c1-29(2)17-24-23-16-25(39)28-30(3)13-11-27(40)31(4,20-37)26(30)10-14-32(28,5)33(23,6)19-35(41)15-9-22-8-7-12-34(22,18-29)36(24,35)21-38/h9,15-16,22,24,26-28,37-38,40-41H,7-8,10-14,17-21H2,1-6H3/t22-,24-,26+,27+,28-,30+,31+,32-,33-,34+,35+,36-/m1/s1.
What are the key properties of (1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one?
(1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one has a molecular weight of 566.82 g/mol, XLogP of 5.60, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one is sourced from PubChem (CID 162847585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).