(3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone

C55H93N9O11 — CID 122177433

IUPAC(3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone
SMILESC#CCCC[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C55H93N9O11/c1-21-23-24-26-38-35(14)55(74)75-45(33(11)12)54(73)61(18)37(16)47(66)58-41(30(5)6)52(71)63(20)44(32(9)10)49(68)59-42(34(13)22-2)53(72)64-28-25-27-39(64)50(69)60(17)36(15)46(65)57-40(29(3)4)51(70)62(19)43(31(7)8)48(67)56-38/h1,29-45H,22-28H2,2-20H3,(H,56,67)(H,57,65)(H,58,66)(H,59,68)/t34-,35+,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+/m1/s1
InChIKeyOTDHIQCIDLYTQU-XWDKVCLESA-N
MW1056.40 g/mol
LogP2.96
Rot. Bonds10

About (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone

(3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone (PubChem CID 122177433) has the molecular formula C55H93N9O11 and a molecular weight of 1056.40 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone
PubChem CID122177433
Molecular FormulaC55H93N9O11
Molecular Weight1056.40 g/mol
Exact Mass1055.70
IUPAC Name(3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone
SMILESC#CCCC[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C55H93N9O11/c1-21-23-24-26-38-35(14)55(74)75-45(33(11)12)54(73)61(18)37(16)47(66)58-41(30(5)6)52(71)63(20)44(32(9)10)49(68)59-42(34(13)22-2)53(72)64-28-25-27-39(64)50(69)60(17)36(15)46(65)57-40(29(3)4)51(70)62(19)43(31(7)8)48(67)56-38/h1,29-45H,22-28H2,2-20H3,(H,56,67)(H,57,65)(H,58,66)(H,59,68)/t34-,35+,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+/m1/s1
InChIKeyOTDHIQCIDLYTQU-XWDKVCLESA-N
XLogP2.96
TPSA244.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.40
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone with MolForge

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Related Compounds

Veraguamide A
CID 53355336
Veraguamide E
CID 53355451
Viridamide A
CID 25111596
Veraguamide B
CID 53355337
(3R,6S,9S,13S,16S,19S,22S)-3-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-7,12,12,20-tetramethyl-13-pent-4-ynyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
CID 71449228
Veraguamide D
CID 53355450
Companeramide A
CID 122177432
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-pyrrolidine-2-carbonyl}-amino)-2-oxo-heptanoic acid isopropyl ester
CID 9914780
Veraguamide C
CID 53355338
ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate
CID 54584261
Veraguamide K
CID 54587194
Veraguamide I, (rel)-
CID 53355570

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone?
The IUPAC name of (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone (CID 122177433) is (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone.
What is the SMILES notation for (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone?
The canonical SMILES for (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone is C#CCCC[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C.
What is the InChIKey of (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone?
The InChIKey is OTDHIQCIDLYTQU-XWDKVCLESA-N. The full InChI is InChI=1S/C55H93N9O11/c1-21-23-24-26-38-35(14)55(74)75-45(33(11)12)54(73)61(18)37(16)47(66)58-41(30(5)6)52(71)63(20)44(32(9)10)49(68)59-42(34(13)22-2)53(72)64-28-25-27-39(64)50(69)60(17)36(15)46(65)57-40(29(3)4)51(70)62(19)43(31(7)8)48(67)56-38/h1,29-45H,22-28H2,2-20H3,(H,56,67)(H,57,65)(H,58,66)(H,59,68)/t34-,35+,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+/m1/s1.
What are the key properties of (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone?
(3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone has a molecular weight of 1056.40 g/mol, XLogP of 2.96, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone is sourced from PubChem (CID 122177433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).