(1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one

C30H48O5 — CID 163093536

IUPAC(1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
SMILESC[C@@H]1C[C@@H]([C@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C12)C[C@@H](O)[C@@H]1[C@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C
InChIInChI=1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18-,19+,20+,21+,24-,25+,28-,29+,30+/m1/s1
InChIKeyYNKJSQIXVXWFBK-MISHMBOBSA-N
MW488.71 g/mol
LogP4.81
Rot. Bonds2

About (1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one

(1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one (PubChem CID 163093536) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one.

Molecular Properties

Compound Name(1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
PubChem CID163093536
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name(1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
SMILESC[C@@H]1C[C@@H]([C@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C12)C[C@@H](O)[C@@H]1[C@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C
InChIInChI=1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18-,19+,20+,21+,24-,25+,28-,29+,30+/m1/s1
InChIKeyYNKJSQIXVXWFBK-MISHMBOBSA-N
XLogP4.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one with MolForge

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Related Compounds

(1S,2R,4S,6S,8R,12S,13S,14S,19R)-12-hydroxy-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
CID 102004739
(5S,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 86312125
(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 15558616
[(3S,4S,6R)-2,4-dihydroxy-6-[(8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate
CID 5317289
(5R,8S,9R,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 162927971
(5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 155531556
(4S,5R,8S,9S,10S,11S,14R)-17-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-11-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 102502544
(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23661411
[(5R,7R,8R,9R,10R,13R,17R)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 102196222
[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis(cyclopentanecarbonyloxy)-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] cyclopentanecarboxylate
CID 44592385
(5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162926702
(5R,8R,9R,10R,13R,14R,17S)-12-hydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154790186

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one?
The IUPAC name of (1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one (CID 163093536) is (1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one.
What is the SMILES notation for (1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one?
The canonical SMILES for (1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one is C[C@@H]1C[C@@H]([C@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C12)C[C@@H](O)[C@@H]1[C@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C.
What is the InChIKey of (1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one?
The InChIKey is YNKJSQIXVXWFBK-MISHMBOBSA-N. The full InChI is InChI=1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18-,19+,20+,21+,24-,25+,28-,29+,30+/m1/s1.
What are the key properties of (1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one?
(1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one has a molecular weight of 488.71 g/mol, XLogP of 4.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one is sourced from PubChem (CID 163093536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).