[17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate — IUPAC name, SMILES, InChIKey & properties

Name: [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate

[17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate (PubChem CID 73156590) has the molecular formula C56H90O19 and a molecular weight of 1067.32 g/mol. Its IUPAC name is [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Name	[17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
PubChem CID	73156590
Molecular Formula	C56H90O19
Molecular Weight	1067.32 g/mol
Exact Mass	1066.61
IUPAC Name	[17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
SMILES	COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)C=C(C)C(C)C)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1
InChI	InChI=1S/C56H90O19/c1-27(2)28(3)21-42(58)72-41-26-40-53(9)18-16-35(22-34(53)15-19-55(40,61)56(62)20-17-36(29(4)57)54(41,56)10)71-43-23-37(63-11)48(31(6)67-43)73-44-24-38(64-12)49(32(7)68-44)74-45-25-39(65-13)50(33(8)69-45)75-52-47(60)51(66-14)46(59)30(5)70-52/h15,21,27,30-33,35-41,43-52,59-62H,16-20,22-26H2,1-14H3
InChIKey	AYXWWRAVVDSOLC-UHFFFAOYSA-N
XLogP	4.98
TPSA	235.05 Å²
H-Bond Donors	4
H-Bond Acceptors	19
Rotatable Bonds	16
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.32
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate?

The IUPAC name of [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate (CID 73156590) is [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate.

What is the SMILES notation for [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate?

The canonical SMILES for [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate is COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)C=C(C)C(C)C)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1.

What is the InChIKey of [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate?

The InChIKey is AYXWWRAVVDSOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H90O19/c1-27(2)28(3)21-42(58)72-41-26-40-53(9)18-16-35(22-34(53)15-19-55(40,61)56(62)20-17-36(29(4)57)54(41,56)10)71-43-23-37(63-11)48(31(6)67-43)73-44-24-38(64-12)49(32(7)68-44)74-45-25-39(65-13)50(33(8)69-45)75-52-47(60)51(66-14)46(59)30(5)70-52/h15,21,27,30-33,35-41,43-52,59-62H,16-20,22-26H2,1-14H3.

What are the key properties of [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate?

Where does this data come from?

All data for [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate is sourced from PubChem (CID 73156590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).