(1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one

C20H30O7 — CID 162829703

IUPAC(1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
SMILESCC1=C(C(C)C)[C@@H](O)[C@@H]2[C@@]3(CO)CC(=O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]34O)[C@@]12O
InChIInChI=1S/C20H30O7/c1-9(2)13-11(4)19(26)15(14(13)23)17(8-21)7-12(22)27-20(19)16(24)10(3)5-6-18(17,20)25/h9-10,14-16,21,23-26H,5-8H2,1-4H3/t10-,14+,15+,16+,17-,18-,19+,20+/m0/s1
InChIKeyJZGJAPWYRYCFIE-AOGCRABTSA-N
MW382.45 g/mol
LogP-0.12
Rot. Bonds2

About (1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one

(1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one (PubChem CID 162829703) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one.

Molecular Properties

Compound Name(1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
PubChem CID162829703
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
SMILESCC1=C(C(C)C)[C@@H](O)[C@@H]2[C@@]3(CO)CC(=O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]34O)[C@@]12O
InChIInChI=1S/C20H30O7/c1-9(2)13-11(4)19(26)15(14(13)23)17(8-21)7-12(22)27-20(19)16(24)10(3)5-6-18(17,20)25/h9-10,14-16,21,23-26H,5-8H2,1-4H3/t10-,14+,15+,16+,17-,18-,19+,20+/m0/s1
InChIKeyJZGJAPWYRYCFIE-AOGCRABTSA-N
XLogP-0.12
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one
CID 10949344
2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate
CID 162789552
[(1R,2R,5R,6S,7S,8S,11S,12R)-12-(3-aminopropanoyloxy)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate
CID 10347420
(1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione
CID 162915612
(1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione
CID 177497028
(1R,2S,5S,6R,7R,9S,10S)-2,6,9-trihydroxy-11-[(2R)-1-hydroxypropan-2-yl]-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadec-11-ene-13,15-dione
CID 153274526
(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 25214033
(6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol
CID 129276305
8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione
CID 129276417
[(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate
CID 129266079
(5R,6S,8R)-6-hydroxy-4,4,8-trimethyl-1-oxaspiro[4.5]decan-2-one
CID 11789099
(3S)-3-(hydroxymethyl)-3-propan-2-ylpyrrolidin-2-one
CID 125426069

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one?
The IUPAC name of (1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one (CID 162829703) is (1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one.
What is the SMILES notation for (1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one?
The canonical SMILES for (1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one is CC1=C(C(C)C)[C@@H](O)[C@@H]2[C@@]3(CO)CC(=O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]34O)[C@@]12O.
What is the InChIKey of (1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one?
The InChIKey is JZGJAPWYRYCFIE-AOGCRABTSA-N. The full InChI is InChI=1S/C20H30O7/c1-9(2)13-11(4)19(26)15(14(13)23)17(8-21)7-12(22)27-20(19)16(24)10(3)5-6-18(17,20)25/h9-10,14-16,21,23-26H,5-8H2,1-4H3/t10-,14+,15+,16+,17-,18-,19+,20+/m0/s1.
What are the key properties of (1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one?
(1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one has a molecular weight of 382.45 g/mol, XLogP of -0.12, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one is sourced from PubChem (CID 162829703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).