(1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione

C30H46O4 — CID 101485480

IUPAC(1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione
SMILESC[C@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@@H]6[C@](C)(CCC(=O)[C@@]6(C)CO)[C@H]5CC(=O)[C@]4(OC2)[C@H]13
InChIInChI=1S/C30H46O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h18-21,24,31H,7-17H2,1-6H3/t18-,19+,20-,21-,24-,25+,26+,27-,28+,29-,30+/m1/s1
InChIKeyCBIGIHWLWLFSFS-BFZITLCKSA-N
MW470.69 g/mol
LogP5.60
Rot. Bonds1

About (1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione

(1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione (PubChem CID 101485480) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione.

Molecular Properties

Compound Name(1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione
PubChem CID101485480
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione
SMILESC[C@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@@H]6[C@](C)(CCC(=O)[C@@]6(C)CO)[C@H]5CC(=O)[C@]4(OC2)[C@H]13
InChIInChI=1S/C30H46O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h18-21,24,31H,7-17H2,1-6H3/t18-,19+,20-,21-,24-,25+,26+,27-,28+,29-,30+/m1/s1
InChIKeyCBIGIHWLWLFSFS-BFZITLCKSA-N
XLogP5.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione with MolForge

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Related Compounds

(1S,4S,5S,8S,9S,10S,13S,14R,17S,18S,19R,20R)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-16-one
CID 162906212
(4R,4aR,6aS,6bR,8aS,11S,12R,12aS,14S,14aS,14bR)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
CID 162860340
(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol
CID 11995065
(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
(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-16-fluoro-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-11,23-dione
CID 127033328
methyl (1R,2R,4S,4aR,6aS,6aS,6bR,8aS,9R,12aR,14bS)-4-acetyloxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 163098685
8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 163050837
(4S,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,12,12a,14,14a-decahydro-1H-picen-3-one
CID 10765483
(4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
CID 71066090
(1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
CID 134816443
(2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 118715598
(1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione
CID 58456477

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione?
The IUPAC name of (1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione (CID 101485480) is (1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione.
What is the SMILES notation for (1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione?
The canonical SMILES for (1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione is C[C@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@@H]6[C@](C)(CCC(=O)[C@@]6(C)CO)[C@H]5CC(=O)[C@]4(OC2)[C@H]13.
What is the InChIKey of (1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione?
The InChIKey is CBIGIHWLWLFSFS-BFZITLCKSA-N. The full InChI is InChI=1S/C30H46O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h18-21,24,31H,7-17H2,1-6H3/t18-,19+,20-,21-,24-,25+,26+,27-,28+,29-,30+/m1/s1.
What are the key properties of (1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione?
(1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione has a molecular weight of 470.69 g/mol, XLogP of 5.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,9R,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione is sourced from PubChem (CID 101485480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).