(1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

C29H42O4 — CID 24978611

IUPAC(1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILESC=C1CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@H]1OC1C1[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C@]14C
InChIInChI=1S/C29H42O4/c1-16-7-12-28-14-13-27(6)26(5)11-8-17-24(2,3)19(30)9-10-25(17,4)21(26)20-22(32-20)29(27,18(28)15-16)33-23(28)31/h17-22,30H,1,7-15H2,2-6H3/t17?,18-,19+,20?,21?,22+,25+,26-,27+,28+,29-/m1/s1
InChIKeyCVXSABLWMZKUDU-VJUIATLPSA-N
MW454.65 g/mol
LogP5.43
Rot. Bonds

About (1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

(1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one (PubChem CID 24978611) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one.

Molecular Properties

Compound Name(1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
PubChem CID24978611
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name(1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILESC=C1CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@H]1OC1C1[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C@]14C
InChIInChI=1S/C29H42O4/c1-16-7-12-28-14-13-27(6)26(5)11-8-17-24(2,3)19(30)9-10-25(17,4)21(26)20-22(32-20)29(27,18(28)15-16)33-23(28)31/h17-22,30H,1,7-15H2,2-6H3/t17?,18-,19+,20?,21?,22+,25+,26-,27+,28+,29-/m1/s1
InChIKeyCVXSABLWMZKUDU-VJUIATLPSA-N
XLogP5.43
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one with MolForge

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Related Compounds

(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 131850199
6,10,10,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione
CID 73189934
(1S,5R,10S,13S,17S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
CID 45115135
(1S,4S,5R,8R,13S,14R,17S,18R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
CID 154790183
(1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one
CID 163193908
(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide
CID 161238714
4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol
CID 131751573
(1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 101258105
(4aS,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162963162
10-hydroxy-4-(hydroxymethyl)-5,9,9,13,20,20-hexamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 162936437
(4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 137346009
(1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione
CID 57415453

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The IUPAC name of (1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one (CID 24978611) is (1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one.
What is the SMILES notation for (1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The canonical SMILES for (1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one is C=C1CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@H]1OC1C1[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C@]14C.
What is the InChIKey of (1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The InChIKey is CVXSABLWMZKUDU-VJUIATLPSA-N. The full InChI is InChI=1S/C29H42O4/c1-16-7-12-28-14-13-27(6)26(5)11-8-17-24(2,3)19(30)9-10-25(17,4)21(26)20-22(32-20)29(27,18(28)15-16)33-23(28)31/h17-22,30H,1,7-15H2,2-6H3/t17?,18-,19+,20?,21?,22+,25+,26-,27+,28+,29-/m1/s1.
What are the key properties of (1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
(1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one has a molecular weight of 454.65 g/mol, XLogP of 5.43, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one is sourced from PubChem (CID 24978611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).