(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione

C27H46O10 — CID 89126798

IUPAC(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione
SMILESC=C1C[C@H](C)[C@H](O)[C@@H](C)[C@H](OC2OC(C)C(O)C(O)C2O)[C@@H](C)C(=O)O[C@H](CC)[C@H](C)[C@H](O)[C@@H](C)C1=O
InChIInChI=1S/C27H46O10/c1-9-18-13(4)21(30)14(5)19(28)11(2)10-12(3)20(29)15(6)25(16(7)26(34)36-18)37-27-24(33)23(32)22(31)17(8)35-27/h12-18,20-25,27,29-33H,2,9-10H2,1,3-8H3/t12-,13-,14-,15+,16+,17?,18+,20-,21-,22?,23?,24?,25-,27?/m0/s1
InChIKeyGBICWTXANIXOET-KEZKHSSNSA-N
MW530.66 g/mol
LogP0.95
Rot. Bonds3

About (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione

(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione (PubChem CID 89126798) has the molecular formula C27H46O10 and a molecular weight of 530.66 g/mol. Its IUPAC name is (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione
PubChem CID89126798
Molecular FormulaC27H46O10
Molecular Weight530.66 g/mol
Exact Mass530.31
IUPAC Name(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione
SMILESC=C1C[C@H](C)[C@H](O)[C@@H](C)[C@H](OC2OC(C)C(O)C(O)C2O)[C@@H](C)C(=O)O[C@H](CC)[C@H](C)[C@H](O)[C@@H](C)C1=O
InChIInChI=1S/C27H46O10/c1-9-18-13(4)21(30)14(5)19(28)11(2)10-12(3)20(29)15(6)25(16(7)26(34)36-18)37-27-24(33)23(32)22(31)17(8)35-27/h12-18,20-25,27,29-33H,2,9-10H2,1,3-8H3/t12-,13-,14-,15+,16+,17?,18+,20-,21-,22?,23?,24?,25-,27?/m0/s1
InChIKeyGBICWTXANIXOET-KEZKHSSNSA-N
XLogP0.95
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione (CID 89126798) is (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione is C=C1C[C@H](C)[C@H](O)[C@@H](C)[C@H](OC2OC(C)C(O)C(O)C2O)[C@@H](C)C(=O)O[C@H](CC)[C@H](C)[C@H](O)[C@@H](C)C1=O.
What is the InChIKey of (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione?
The InChIKey is GBICWTXANIXOET-KEZKHSSNSA-N. The full InChI is InChI=1S/C27H46O10/c1-9-18-13(4)21(30)14(5)19(28)11(2)10-12(3)20(29)15(6)25(16(7)26(34)36-18)37-27-24(33)23(32)22(31)17(8)35-27/h12-18,20-25,27,29-33H,2,9-10H2,1,3-8H3/t12-,13-,14-,15+,16+,17?,18+,20-,21-,22?,23?,24?,25-,27?/m0/s1.
What are the key properties of (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione has a molecular weight of 530.66 g/mol, XLogP of 0.95, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 89126798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).