(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (PubChem CID 177488999) has the molecular formula C59H101N5O16 and a molecular weight of 1136.48 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

Molecular Properties

Compound Name	(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
PubChem CID	177488999
Molecular Formula	C59H101N5O16
Molecular Weight	1136.48 g/mol
Exact Mass	1135.72
IUPAC Name	(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
SMILES	CC1C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(CCCN)CCCN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)NCCCCCCN
InChI	InChI=1S/C59H101N5O16/c1-39-23-17-13-11-9-7-5-6-8-10-12-14-18-24-46(79-58-56(74)53(55(73)42(4)78-58)64(31-21-28-61)32-22-29-62)36-50-52(57(75)63-30-20-16-15-19-27-60)49(70)38-59(76,80-50)37-45(67)34-48(69)47(68)26-25-43(65)33-44(66)35-51(71)77-41(3)40(2)54(39)72/h5-14,17-18,23-24,39-50,52-56,58,65-70,72-74,76H,15-16,19-22,25-38,60-62H2,1-4H3,(H,63,75)/t39?,40-,41-,42+,43+,44+,45-,46-,47+,48+,49-,50-,52+,53-,54+,55+,56-,58-,59+/m0/s1
InChIKey	MOFHIMIQVWFJLR-ZZYQMXNTSA-N
XLogP	1.30
TPSA	366.69 Å²
H-Bond Donors	14
H-Bond Acceptors	20
Rotatable Bonds	16
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.48
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (CID 177488999) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

What is the SMILES notation for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The canonical SMILES for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is CC1C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(CCCN)CCCN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)NCCCCCCN.

What is the InChIKey of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The InChIKey is MOFHIMIQVWFJLR-ZZYQMXNTSA-N. The full InChI is InChI=1S/C59H101N5O16/c1-39-23-17-13-11-9-7-5-6-8-10-12-14-18-24-46(79-58-56(74)53(55(73)42(4)78-58)64(31-21-28-61)32-22-29-62)36-50-52(57(75)63-30-20-16-15-19-27-60)49(70)38-59(76,80-50)37-45(67)34-48(69)47(68)26-25-43(65)33-44(66)35-51(71)77-41(3)40(2)54(39)72/h5-14,17-18,23-24,39-50,52-56,58,65-70,72-74,76H,15-16,19-22,25-38,60-62H2,1-4H3,(H,63,75)/t39?,40-,41-,42+,43+,44+,45-,46-,47+,48+,49-,50-,52+,53-,54+,55+,56-,58-,59+/m0/s1.

What are the key properties of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

Where does this data come from?

All data for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-N-(6-aminohexyl)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-aminopropyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is sourced from PubChem (CID 177488999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).