9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate

C64H88N2O18 — CID 10011553

About 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate (PubChem CID 10011553) has the molecular formula C64H88N2O18 and a molecular weight of 1173.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate
• PubChem CID: 10011553
• Molecular Formula: C64H88N2O18
• Molecular Weight: 1173.40 g/mol
• Exact Mass: 1172.60
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate
• SMILES: CO/N=C\[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](OC)(C[C@@H]1O)O2
• InChI: InChI=1S/C64H88N2O18/c1-39-23-17-15-13-11-9-7-8-10-12-14-16-18-24-46(83-62-61(76)58(60(75)42(4)82-62)66-63(77)80-38-52-49-27-21-19-25-47(49)48-26-20-22-28-50(48)52)34-56-51(37-65-79-6)55(72)36-64(78-5,84-56)35-45(69)32-54(71)53(70)30-29-43(67)31-44(68)33-57(73)81-41(3)40(2)59(39)74/h7-28,37,39-46,51-56,58-62,67-72,74-76H,29-36,38H2,1-6H3,(H,66,77)/b8-7+,11-9+,12-10+,15-13+,16-14+,23-17+,24-18+,65-37-/t39-,40-,41-,42+,43+,44+,45-,46-,51+,53+,54+,55-,56-,58-,59+,60+,61-,62-,64+/m0/s1
• InChIKey: HGJUMCCRTYIRON-KGKVROPJSA-N
• XLogP: 5.49
• TPSA: 305.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1173.40
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate (CID 10011553) is 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate is CO/N=C\[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](OC)(C[C@@H]1O)O2.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?

The InChIKey is HGJUMCCRTYIRON-KGKVROPJSA-N. The full InChI is InChI=1S/C64H88N2O18/c1-39-23-17-15-13-11-9-7-8-10-12-14-16-18-24-46(83-62-61(76)58(60(75)42(4)82-62)66-63(77)80-38-52-49-27-21-19-25-47(49)48-26-20-22-28-50(48)52)34-56-51(37-65-79-6)55(72)36-64(78-5,84-56)35-45(69)32-54(71)53(70)30-29-43(67)31-44(68)33-57(73)81-41(3)40(2)59(39)74/h7-28,37,39-46,51-56,58-62,67-72,74-76H,29-36,38H2,1-6H3,(H,66,77)/b8-7+,11-9+,12-10+,15-13+,16-14+,23-17+,24-18+,65-37-/t39-,40-,41-,42+,43+,44+,45-,46-,51+,53+,54+,55-,56-,58-,59+,60+,61-,62-,64+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate has a molecular weight of 1173.40 g/mol, XLogP of 5.49, 8 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-36-[(Z)-methoxyiminomethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate is sourced from PubChem (CID 10011553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).