(1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one

C20H28O7 — CID 140500380

IUPAC(1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
SMILESC=C1[C@H]2CCC3[C@@]45C(=O)OC(O)([C@@H](O)C4C(C)(C)CC[C@@H]5O)[C@@]3([C@@H]1O)[C@@H]2O
InChIInChI=1S/C20H28O7/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)15(24)20(26,27-16(18)25)19(10,13(8)22)14(9)23/h9-15,21-24,26H,1,4-7H2,2-3H3/t9-,10?,11+,12?,13-,14-,15+,18+,19+,20?/m1/s1
InChIKeyFAAQEWNSVUDRKJ-YVLVDVROSA-N
MW380.44 g/mol
LogP-0.31
Rot. Bonds

About (1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one

(1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one (PubChem CID 140500380) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one.

Molecular Properties

Compound Name(1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
PubChem CID140500380
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name(1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
SMILESC=C1[C@H]2CCC3[C@@]45C(=O)OC(O)([C@@H](O)C4C(C)(C)CC[C@@H]5O)[C@@]3([C@@H]1O)[C@@H]2O
InChIInChI=1S/C20H28O7/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)15(24)20(26,27-16(18)25)19(10,13(8)22)14(9)23/h9-15,21-24,26H,1,4-7H2,2-3H3/t9-,10?,11+,12?,13-,14-,15+,18+,19+,20?/m1/s1
InChIKeyFAAQEWNSVUDRKJ-YVLVDVROSA-N
XLogP-0.31
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one with MolForge

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Related Compounds

(1R,2R,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
CID 6410789
(1S,2S,5S,7R,8R,9R,10S,11R,15S,18R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 46883404
(1R,2S,5S,8R,9S,10S,11R,15S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 102588467
16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 73023947
(1S,2S,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-one
CID 122371389
(1S,5S,10S,11R,15R,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 162698285
(1S,2S,9R,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 44891247
(1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol
CID 11800302
[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 20704706
(2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 56603077
(1R,2R,5S,8R,9R,13R,14S,15R,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 20786684
(1S,2S,5S,8R,10S,11R,15S,16R,18R)-9,10,15,16,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 163185140

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one?
The IUPAC name of (1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one (CID 140500380) is (1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one.
What is the SMILES notation for (1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one?
The canonical SMILES for (1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one is C=C1[C@H]2CCC3[C@@]45C(=O)OC(O)([C@@H](O)C4C(C)(C)CC[C@@H]5O)[C@@]3([C@@H]1O)[C@@H]2O.
What is the InChIKey of (1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one?
The InChIKey is FAAQEWNSVUDRKJ-YVLVDVROSA-N. The full InChI is InChI=1S/C20H28O7/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)15(24)20(26,27-16(18)25)19(10,13(8)22)14(9)23/h9-15,21-24,26H,1,4-7H2,2-3H3/t9-,10?,11+,12?,13-,14-,15+,18+,19+,20?/m1/s1.
What are the key properties of (1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one?
(1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one has a molecular weight of 380.44 g/mol, XLogP of -0.31, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one is sourced from PubChem (CID 140500380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).