(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione

C51H84O12 — CID 135569760

IUPAC(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione
SMILESCC[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)/C=C/C=C(\C)C[C@@H](OC)CC2=CC(=O)O[C@H](C2)[C@H](C)[C@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@@H](OC)C[C@@H](OC)/C=C/[C@@H]1C
InChIInChI=1S/C51H84O12/c1-16-44(58-12)36(6)43(52)25-22-34(4)50(61-15)38(8)51-35(5)21-24-40(55-9)30-45(59-13)33(3)20-23-41(56-10)31-46(60-14)37(7)47-28-39(29-49(54)62-47)27-42(57-11)26-32(2)18-17-19-48(53)63-51/h17-21,23-24,29,33-38,40-42,44-47,50-51H,16,22,25-28,30-31H2,1-15H3/b19-17+,23-20+,24-21+,32-18+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46+,47+,50-,51-/m0/s1
InChIKeyGATPHXXEPJBDKA-YGLWOEFDSA-N
MW889.22 g/mol
LogP9.01
Rot. Bonds16

About (3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione

(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione (PubChem CID 135569760) has the molecular formula C51H84O12 and a molecular weight of 889.22 g/mol. Its IUPAC name is (3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione.

Molecular Properties

Compound Name(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione
PubChem CID135569760
Molecular FormulaC51H84O12
Molecular Weight889.22 g/mol
Exact Mass888.60
IUPAC Name(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione
SMILESCC[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)/C=C/C=C(\C)C[C@@H](OC)CC2=CC(=O)O[C@H](C2)[C@H](C)[C@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@@H](OC)C[C@@H](OC)/C=C/[C@@H]1C
InChIInChI=1S/C51H84O12/c1-16-44(58-12)36(6)43(52)25-22-34(4)50(61-15)38(8)51-35(5)21-24-40(55-9)30-45(59-13)33(3)20-23-41(56-10)31-46(60-14)37(7)47-28-39(29-49(54)62-47)27-42(57-11)26-32(2)18-17-19-48(53)63-51/h17-21,23-24,29,33-38,40-42,44-47,50-51H,16,22,25-28,30-31H2,1-15H3/b19-17+,23-20+,24-21+,32-18+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46+,47+,50-,51-/m0/s1
InChIKeyGATPHXXEPJBDKA-YGLWOEFDSA-N
XLogP9.01
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.22
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione?
The IUPAC name of (3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione (CID 135569760) is (3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione.
What is the SMILES notation for (3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione?
The canonical SMILES for (3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione is CC[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)/C=C/C=C(\C)C[C@@H](OC)CC2=CC(=O)O[C@H](C2)[C@H](C)[C@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@@H](OC)C[C@@H](OC)/C=C/[C@@H]1C.
What is the InChIKey of (3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione?
The InChIKey is GATPHXXEPJBDKA-YGLWOEFDSA-N. The full InChI is InChI=1S/C51H84O12/c1-16-44(58-12)36(6)43(52)25-22-34(4)50(61-15)38(8)51-35(5)21-24-40(55-9)30-45(59-13)33(3)20-23-41(56-10)31-46(60-14)37(7)47-28-39(29-49(54)62-47)27-42(57-11)26-32(2)18-17-19-48(53)63-51/h17-21,23-24,29,33-38,40-42,44-47,50-51H,16,22,25-28,30-31H2,1-15H3/b19-17+,23-20+,24-21+,32-18+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46+,47+,50-,51-/m0/s1.
What are the key properties of (3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione?
(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione has a molecular weight of 889.22 g/mol, XLogP of 9.01, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione is sourced from PubChem (CID 135569760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).