[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate

C28H43NO6 — CID 130235268

IUPAC[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O[C@H]1C(C)=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)C(C)(C)[C@@H](C)CC3C
InChIInChI=1S/C28H43NO6/c1-10-29(11-2)24(31)34-22-16(3)14-27-18(5)12-17(4)25(6,7)20(21(27)30)13-19-15-33-26(8,9)35-23(19)28(22,27)32/h13-14,17-18,20,22-23,32H,10-12,15H2,1-9H3/t17-,18?,20+,22-,23+,27?,28+/m0/s1
InChIKeyHBRNZBVQNMCQTI-LCHRCRMNSA-N
MW489.65 g/mol
LogP4.49
Rot. Bonds3

About [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate

[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate (PubChem CID 130235268) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate
PubChem CID130235268
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O[C@H]1C(C)=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)C(C)(C)[C@@H](C)CC3C
InChIInChI=1S/C28H43NO6/c1-10-29(11-2)24(31)34-22-16(3)14-27-18(5)12-17(4)25(6,7)20(21(27)30)13-19-15-33-26(8,9)35-23(19)28(22,27)32/h13-14,17-18,20,22-23,32H,10-12,15H2,1-9H3/t17-,18?,20+,22-,23+,27?,28+/m0/s1
InChIKeyHBRNZBVQNMCQTI-LCHRCRMNSA-N
XLogP4.49
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate?
The IUPAC name of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate (CID 130235268) is [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate.
What is the SMILES notation for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate?
The canonical SMILES for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate is CCN(CC)C(=O)O[C@H]1C(C)=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)C(C)(C)[C@@H](C)CC3C.
What is the InChIKey of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate?
The InChIKey is HBRNZBVQNMCQTI-LCHRCRMNSA-N. The full InChI is InChI=1S/C28H43NO6/c1-10-29(11-2)24(31)34-22-16(3)14-27-18(5)12-17(4)25(6,7)20(21(27)30)13-19-15-33-26(8,9)35-23(19)28(22,27)32/h13-14,17-18,20,22-23,32H,10-12,15H2,1-9H3/t17-,18?,20+,22-,23+,27?,28+/m0/s1.
What are the key properties of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate?
[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate has a molecular weight of 489.65 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N,N-diethylcarbamate is sourced from PubChem (CID 130235268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).