benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate

benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate (PubChem CID 91327486) has the molecular formula C64H84N4O20 and a molecular weight of 1229.38 g/mol. Its IUPAC name is benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate.

Molecular Properties

Compound Name	benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate
PubChem CID	91327486
Molecular Formula	C64H84N4O20
Molecular Weight	1229.38 g/mol
Exact Mass	1228.57
IUPAC Name	benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate
SMILES	CCC1OC(OC2C(CC)OC(OC3C(O)C(NC(=O)C(CCNC(=O)OCc4ccccc4)C(C)C)CC(C)C3OC3OC4COC(c5ccccc5)OC4C(O)C3NC(=O)OCc3ccccc3)C2O)C(NC(=O)OCc2ccccc2)C(O)C1O
InChI	InChI=1S/C64H84N4O20/c1-6-43-49(70)50(71)46(67-63(76)80-32-38-22-14-9-15-23-38)59(82-43)87-54-44(7-2)83-61(52(54)73)88-56-48(69)42(66-57(74)41(35(3)4)28-29-65-62(75)79-31-37-20-12-8-13-21-37)30-36(5)53(56)85-60-47(68-64(77)81-33-39-24-16-10-17-25-39)51(72)55-45(84-60)34-78-58(86-55)40-26-18-11-19-27-40/h8-27,35-36,41-56,58-61,69-73H,6-7,28-34H2,1-5H3,(H,65,75)(H,66,74)(H,67,76)(H,68,77)
InChIKey	FWTQSBFYMIEXIF-UHFFFAOYSA-N
XLogP	4.76
TPSA	319.08 Å²
H-Bond Donors	9
H-Bond Acceptors	20
Rotatable Bonds	23
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.38
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate?

The IUPAC name of benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate (CID 91327486) is benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate.

What is the SMILES notation for benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate?

The canonical SMILES for benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate is CCC1OC(OC2C(CC)OC(OC3C(O)C(NC(=O)C(CCNC(=O)OCc4ccccc4)C(C)C)CC(C)C3OC3OC4COC(c5ccccc5)OC4C(O)C3NC(=O)OCc3ccccc3)C2O)C(NC(=O)OCc2ccccc2)C(O)C1O.

What is the InChIKey of benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate?

The InChIKey is FWTQSBFYMIEXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84N4O20/c1-6-43-49(70)50(71)46(67-63(76)80-32-38-22-14-9-15-23-38)59(82-43)87-54-44(7-2)83-61(52(54)73)88-56-48(69)42(66-57(74)41(35(3)4)28-29-65-62(75)79-31-37-20-12-8-13-21-37)30-36(5)53(56)85-60-47(68-64(77)81-33-39-24-16-10-17-25-39)51(72)55-45(84-60)34-78-58(86-55)40-26-18-11-19-27-40/h8-27,35-36,41-56,58-61,69-73H,6-7,28-34H2,1-5H3,(H,65,75)(H,66,74)(H,67,76)(H,68,77).

What are the key properties of benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate?

Where does this data come from?

All data for benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate is sourced from PubChem (CID 91327486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).