(1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol

C20H32O3 — CID 162976820

IUPAC(1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)CC(C)(C)[C@@H]4CC[C@]3([C@@H]2O)[C@H]1O
InChIInChI=1S/C20H32O3/c1-11-13-5-6-15-19(4)10-12(21)9-18(2,3)14(19)7-8-20(15,16(11)22)17(13)23/h12-17,21-23H,1,5-10H2,2-4H3/t12-,13+,14+,15+,16+,17-,19-,20-/m1/s1
InChIKeyZAKITPKIZFTDJV-OVBDAQPSSA-N
MW320.47 g/mol
LogP2.89
Rot. Bonds

About (1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol

(1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol (PubChem CID 162976820) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol.

Molecular Properties

Compound Name(1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol
PubChem CID162976820
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)CC(C)(C)[C@@H]4CC[C@]3([C@@H]2O)[C@H]1O
InChIInChI=1S/C20H32O3/c1-11-13-5-6-15-19(4)10-12(21)9-18(2,3)14(19)7-8-20(15,16(11)22)17(13)23/h12-17,21-23H,1,5-10H2,2-4H3/t12-,13+,14+,15+,16+,17-,19-,20-/m1/s1
InChIKeyZAKITPKIZFTDJV-OVBDAQPSSA-N
XLogP2.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol with MolForge

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Related Compounds

7-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 54196492
(1R,2S,5R)-1,4,4-trimethylbicyclo[3.2.0]heptan-2-ol
CID 130857685
(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
CID 26390434
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249
(1R,3aS,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-ol
CID 102412834
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
CID 162975751
6,10,10,14,15-pentamethyl-20-methylidenehexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-ol
CID 73105265
7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol
CID 163037426
(1R,2S,4S,5S,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-diol
CID 101306818
(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 70121738
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol?
The IUPAC name of (1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol (CID 162976820) is (1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol.
What is the SMILES notation for (1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol?
The canonical SMILES for (1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol is C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)CC(C)(C)[C@@H]4CC[C@]3([C@@H]2O)[C@H]1O.
What is the InChIKey of (1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol?
The InChIKey is ZAKITPKIZFTDJV-OVBDAQPSSA-N. The full InChI is InChI=1S/C20H32O3/c1-11-13-5-6-15-19(4)10-12(21)9-18(2,3)14(19)7-8-20(15,16(11)22)17(13)23/h12-17,21-23H,1,5-10H2,2-4H3/t12-,13+,14+,15+,16+,17-,19-,20-/m1/s1.
What are the key properties of (1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol?
(1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol has a molecular weight of 320.47 g/mol, XLogP of 2.89, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol is sourced from PubChem (CID 162976820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).